GENERAL INFO
Title:
TS3noa
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19955
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Besora, Maria
Formula:
C45H45N3O5S
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:
-2680.36315637
Eh
Zero-point correction
0.808637
Eh
Thermal correction to Energy
0.856978
Eh
Thermal correction to Enthalpy
0.857922
Eh
Thermal correction to Gibbs Free Energy
0.721610
Eh
Sum of electronic and zero-point Energies
-2679.554519
Eh
Sum of electronic and thermal Energies
-2679.506179
Eh
Sum of electronic and thermal Enthalpies
-2679.505235
Eh
Sum of electronic and thermal Free Energies
-2679.641546
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1416.0401
11.9497
12.2819
17.0079
20.1112
25.2339
25.8781
30.9458
37.9718
44.6471
47.4224
52.8557
54.1202
56.1525
59.3235
62.2095
70.0107
71.5816
83.3059
88.3399
92.0908
102.6734
107.0206
110.4273
119.2602
138.4451
142.1846
152.1551
157.8883
160.9434
164.5518
180.8104
197.6905
201.6332
205.0416
221.2121
229.9788
247.2636
257.2504
263.9950
269.3115
279.7094
284.4263
287.5121
316.3849
328.4079
333.3015
334.3570
344.9998
354.8735
360.1553
374.5483
391.1176
402.8744
409.5818
410.8632
413.9411
418.6076
425.8824
430.4922
436.7183
441.0557
463.2457
467.5570
475.1380
484.5277
514.0333
520.3856
526.2658
530.3657
533.9612
539.7367
541.1838
543.7147
547.0300
559.7553
565.3928
575.5972
584.8814
594.2286
598.2571
614.6091
622.2211
629.9512
635.0597
643.3907
647.9524
648.8970
652.2295
664.3881
684.2447
693.1558
700.4065
711.5136
712.6832
737.8407
743.4429
759.1912
761.0354
767.4020
771.8990
777.3144
786.9905
794.8290
807.0038
813.9273
825.9269
832.6264
836.5513
848.6071
853.9209
857.5394
867.3759
869.8213
877.4691
878.2424
879.2885
879.5813
887.2929
900.6123
914.8323
917.7963
926.4115
936.2855
938.6699
948.0169
949.2618
951.8595
952.6104
955.4589
966.3760
967.9818
970.2297
974.0942
977.8542
982.0747
983.4424
985.9509
987.2453
1002.6065
1019.3361
1021.7605
1031.3126
1034.7151
1039.6352
1041.2593
1059.9814
1061.2424
1066.8481
1069.2503
1075.7584
1081.4778
1086.4608
1092.2555
1093.4209
1105.9203
1120.8719
1133.8379
1137.4591
1150.0103
1150.6642
1162.1937
1170.7803
1176.6340
1180.0841
1186.4436
1187.2409
1194.9865
1208.0267
1219.1775
1219.8304
1225.4330
1233.4397
1237.6006
1239.7122
1242.5114
1246.5891
1249.1673
1262.7731
1265.4770
1285.7303
1290.3433
1292.5972
1299.4429
1305.2476
1309.6095
1316.4996
1323.2150
1332.5415
1336.4091
1343.8221
1345.4689
1346.2414
1353.5433
1355.4018
1359.4375
1360.3837
1360.9030
1366.4244
1366.9147
1369.6565
1375.6868
1386.4270
1395.2643
1397.8972
1402.2092
1404.1845
1410.9809
1416.0135
1428.5283
1442.3465
1446.0606
1449.1813
1468.3636
1474.5627
1483.0532
1484.2291
1497.5359
1501.1256
1502.8142
1505.4674
1512.2459
1514.8062
1516.0079
1520.7216
1522.0883
1525.1861
1536.8629
1539.9674
1541.6126
1547.9901
1556.3951
1563.2402
1603.0139
1615.5141
1622.1720
1629.3899
1648.6912
1652.0469
1656.8548
1672.3231
1677.4709
1694.7893
1728.3132
1731.9284
1776.0704
1810.4489
3013.3629
3019.5224
3028.8178
3046.8121
3062.8134
3066.3280
3081.4614
3083.7253
3087.1172
3091.2225
3093.6719
3103.3057
3105.6294
3107.8601
3108.3740
3124.4759
3125.8445
3128.9277
3131.8497
3137.2566
3142.5696
3157.1462
3159.0415
3162.5261
3170.9104
3173.7087
3174.7406
3179.2776
3183.3827
3183.8681
3190.2251
3191.4650
3192.6863
3199.0990
3201.7878
3204.9202
3208.7042
3227.5933
3229.2107
3234.8579
3237.2501
3239.5747
3239.6545
3525.0039
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1137
3.3215
2.4141
4.6182
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.2917
-312.4397
-311.1716
-20.9100
3.3195
7.6578
Report data
This HTML file