GENERAL INFO
Title:
INT4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19933
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Besora, Maria
Formula:
C52H51N3O7S
Calculation type:
Single point Structure
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3101.23725648
Eh
Zero-point correction
0.931187
Eh
Thermal correction to Energy
0.988992
Eh
Thermal correction to Enthalpy
0.989936
Eh
Thermal correction to Gibbs Free Energy
0.830013
Eh
Sum of electronic and zero-point Energies
-3100.306069
Eh
Sum of electronic and thermal Energies
-3100.248265
Eh
Sum of electronic and thermal Enthalpies
-3100.247321
Eh
Sum of electronic and thermal Free Energies
-3100.407243
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8109
10.8075
12.3881
15.5085
17.9703
19.8610
23.0795
25.7901
32.3620
36.0158
38.4782
39.6286
42.1131
46.8601
51.0983
56.3878
60.1330
60.5543
66.8798
69.9551
74.1760
76.0781
79.5995
91.9941
95.4727
98.1171
107.7757
113.8946
124.8617
135.3209
142.1704
143.5625
148.7139
151.6453
153.9069
157.9314
163.6141
168.7316
176.5853
179.9656
195.8008
200.7015
203.3513
214.1262
225.6507
240.1543
241.7072
250.1027
256.0078
260.7984
275.5735
281.9807
291.6708
304.4820
315.5267
328.6661
329.9179
336.2079
351.6835
358.0252
360.2244
387.2314
392.1608
398.8616
401.3968
411.4092
414.7192
416.3713
417.3442
425.6748
431.7549
437.8304
439.9771
450.7177
453.8472
464.9507
471.1292
483.6728
500.4472
514.7972
523.6371
527.4863
527.8203
534.6439
537.1537
539.4235
543.7242
545.5955
550.2622
559.5619
570.2620
586.3837
597.9104
603.7332
613.8144
632.2689
636.5134
637.4771
648.6015
650.0011
654.0979
662.4734
666.8711
673.8250
681.5238
687.2339
700.2429
702.4764
705.6756
716.2723
734.9222
736.1422
742.9108
760.2316
761.5893
762.4036
783.5234
786.0580
794.7268
797.1355
809.2626
817.7587
821.1319
825.7470
827.8379
830.8235
831.7902
838.6515
856.6010
865.7569
868.5520
876.2125
876.5984
879.0347
882.8863
883.0693
883.6754
899.2835
901.0266
912.7346
915.7170
917.2207
920.1184
935.8424
942.4583
950.3170
952.0237
956.2832
956.8723
957.3500
960.8395
967.9149
971.5127
973.1080
975.8920
976.0801
987.6233
990.0061
991.3395
991.5043
1003.3618
1006.5120
1009.0228
1015.6884
1018.9765
1019.3126
1028.0041
1034.2459
1036.3489
1044.1441
1050.9690
1055.3457
1059.0638
1059.6083
1072.4462
1075.1554
1079.0690
1086.9488
1090.4677
1094.9213
1100.7515
1102.3244
1114.0734
1121.4426
1136.2743
1136.9834
1150.4133
1155.7064
1163.3124
1169.0418
1175.9437
1181.1432
1186.6666
1188.0436
1190.6774
1194.3464
1201.9386
1203.1948
1219.2053
1219.8314
1230.4853
1234.6305
1238.2328
1240.2173
1244.8205
1247.5254
1258.3416
1260.2642
1270.0657
1288.8785
1294.7303
1296.0123
1299.9447
1303.4174
1304.3622
1311.7230
1326.4365
1330.9570
1337.9413
1338.2920
1340.5397
1343.2407
1350.2897
1352.2935
1356.9453
1358.1737
1359.5884
1360.1871
1360.8534
1364.1664
1367.0618
1374.3296
1382.6318
1390.7985
1395.0303
1396.8546
1404.6103
1406.0084
1408.1848
1410.4506
1418.1333
1441.4649
1441.6597
1446.9382
1470.6384
1474.4055
1475.1873
1486.0436
1487.2631
1489.4495
1496.8926
1499.8463
1503.6573
1508.9790
1509.7619
1512.7537
1515.1587
1518.3516
1518.7459
1522.8679
1525.7289
1533.2182
1535.0718
1539.3539
1543.9661
1546.4476
1558.9432
1561.8305
1590.7594
1615.2301
1626.1415
1632.3660
1633.0656
1650.6200
1654.2549
1655.6305
1658.2231
1669.7776
1674.9609
1676.1304
1690.4226
1728.5714
1765.3202
1775.9395
1809.8136
3020.9676
3023.6033
3037.0307
3044.4163
3062.4937
3065.7509
3069.0274
3088.4883
3089.7498
3091.2081
3097.9604
3101.2862
3103.3430
3107.1903
3127.0222
3127.8023
3129.0839
3132.0394
3134.9196
3137.3617
3144.8125
3145.3667
3152.9780
3158.3779
3169.2954
3172.7595
3173.5723
3175.7479
3176.2270
3182.6094
3184.1389
3185.1783
3185.6090
3186.4966
3186.7440
3189.4911
3190.7208
3191.3797
3199.5342
3204.6737
3204.9747
3220.8644
3222.5036
3224.1760
3226.2159
3228.0683
3228.1038
3232.0678
3236.3502
3240.7328
3241.5460
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.6798
-1.1353
1.8809
11.8846
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-315.4845
-345.3116
-379.6807
6.5197
24.0961
15.3430
Report data
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