GENERAL INFO
Title:
000053860
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35087
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 19 N 5 O 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1176.51463040
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9506
1.0053
0.7946
8.0532
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.5241
-114.3480
-113.3453
-2.1728
0.5053
-2.4326
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1176.51471885
Eh
Zero-point correction
0.301604
Eh
Thermal correction to Energy
0.322009
Eh
Thermal correction to Enthalpy
0.322954
Eh
Thermal correction to Gibbs Free Energy
0.252221
Eh
Sum of electronic and zero-point Energies
-1176.213115
Eh
Sum of electronic and thermal Energies
-1176.192709
Eh
Sum of electronic and thermal Enthalpies
-1176.191765
Eh
Sum of electronic and thermal Free Energies
-1176.262497
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.7445
48.6425
54.2473
80.1064
83.5239
93.7783
96.6540
112.0256
121.3514
137.0895
158.7539
178.2688
188.8787
207.6140
218.7010
219.8403
223.7251
249.6859
252.3234
288.1293
307.6297
359.5358
362.1953
394.3661
419.2316
473.2553
529.7907
545.8490
550.7709
569.2047
571.1871
646.8113
672.2919
730.6949
753.3828
764.3147
787.9842
794.2762
803.3989
830.6695
866.9883
870.6252
886.0486
921.5255
931.8907
944.8594
960.3053
1009.0801
1041.7037
1047.0014
1073.7095
1076.7865
1101.2807
1115.1036
1160.0002
1181.5703
1183.4902
1220.2885
1235.0299
1252.7648
1275.0155
1281.1357
1285.5150
1296.3019
1312.4271
1342.2787
1354.1232
1370.4744
1391.5357
1397.5544
1402.2238
1413.2481
1451.6821
1455.1407
1458.9490
1469.7329
1473.8354
1475.4031
1485.2454
1490.2001
1495.2460
1516.2144
1520.3743
1577.4374
1629.0616
1674.5963
2979.4381
2984.3157
2988.2059
2993.3291
3007.2709
3044.0471
3057.3803
3068.1567
3080.5040
3084.0231
3085.4029
3095.1081
3098.1708
3104.7014
3137.6358
3189.8079
3240.1556
3374.3979
3486.8370
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.1304
-3.7380
-0.1905
8.0531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9346
-114.8512
-112.7190
0.7787
0.3929
2.5847
Report data
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