GENERAL INFO
Title:
/N_sulfonylguanidine n2-i4-dcm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29240
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C21H32N4O4S2
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2135.31549096
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1811
-1.8807
6.3852
8.4351
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.3615
-235.9867
-187.6888
-30.9399
-4.8920
1.8033
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2135.31549096
Eh
Zero-point correction
0.527955
Eh
Thermal correction to Energy
0.561183
Eh
Thermal correction to Enthalpy
0.562127
Eh
Thermal correction to Gibbs Free Energy
0.462711
Eh
Sum of electronic and zero-point Energies
-2134.787536
Eh
Sum of electronic and thermal Energies
-2134.754308
Eh
Sum of electronic and thermal Enthalpies
-2134.753364
Eh
Sum of electronic and thermal Free Energies
-2134.852780
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2940
28.5939
31.8378
38.9517
54.3036
61.1750
65.6497
68.1316
71.1029
76.1328
85.3749
90.6838
99.1521
104.7418
119.9804
126.8615
130.7138
143.2793
157.7480
174.1459
195.3757
206.0484
226.5535
232.5393
236.7237
240.5449
248.8151
253.7027
272.6695
282.1278
294.7450
307.1265
311.9320
328.3081
347.6984
357.5896
364.4434
375.1830
379.9756
408.9592
415.9154
420.9634
426.3471
439.8530
444.8517
462.9437
470.3429
503.4917
508.6740
519.4998
522.0535
538.6712
549.1501
557.7257
579.1759
622.5252
650.1931
650.5928
654.0260
664.5600
672.3793
722.2706
729.0750
747.8360
818.6635
824.2001
828.7123
835.1932
839.3993
844.4542
869.5562
874.1054
879.5212
892.1713
938.8199
956.0566
957.2578
958.2652
973.8038
978.5429
986.2938
989.3844
1008.1325
1019.9664
1024.7840
1028.1931
1031.9954
1043.5151
1044.9136
1073.5754
1076.4910
1083.1657
1093.6570
1115.6346
1124.8747
1143.7329
1156.8269
1160.0360
1168.3072
1170.2152
1172.4299
1176.6496
1192.8074
1207.1323
1209.8648
1223.8136
1227.2460
1229.4904
1238.9027
1251.1761
1254.6529
1343.1952
1347.7420
1349.9633
1351.2085
1352.9106
1362.9956
1381.2671
1397.0486
1423.8476
1429.4916
1439.0403
1440.2504
1442.6569
1446.4392
1451.3572
1456.1074
1458.0978
1459.4603
1492.4476
1503.2171
1506.1731
1508.0618
1511.6160
1516.1996
1519.8558
1520.9739
1523.2087
1529.7871
1530.4561
1545.0104
1546.3021
1556.3267
1558.2661
1571.8995
1654.7980
1658.4546
1677.4450
1683.9147
1686.2077
1731.2861
2536.6228
3067.3579
3070.0850
3070.8394
3072.6344
3077.8517
3088.5523
3124.2484
3137.2702
3140.1235
3143.1972
3146.4188
3151.9814
3158.2530
3158.4977
3166.3224
3167.7787
3171.9918
3172.5863
3174.8403
3202.8635
3211.9322
3214.9525
3221.9917
3230.7561
3237.2699
3244.3780
3248.2685
3263.5580
3274.3932
3583.3518
3658.6369
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1811
-1.8807
6.3852
8.4351
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.3615
-235.9867
-187.6888
-30.9399
-4.8920
1.8033
Report data
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