GENERAL INFO
Title:
000292352
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181191
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C10H14N2O5S
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:
-1271.78670630
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3693
1.5588
3.9231
4.2375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.6299
-118.0822
-121.8661
32.8440
6.2400
-0.0551
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1271.78666560
Eh
Zero-point correction
0.237356
Eh
Thermal correction to Energy
0.256382
Eh
Thermal correction to Enthalpy
0.257326
Eh
Thermal correction to Gibbs Free Energy
0.186349
Eh
Sum of electronic and zero-point Energies
-1271.549310
Eh
Sum of electronic and thermal Energies
-1271.530283
Eh
Sum of electronic and thermal Enthalpies
-1271.529339
Eh
Sum of electronic and thermal Free Energies
-1271.600316
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.2904
11.0550
17.8699
28.0152
60.4752
66.4855
83.8398
100.3851
118.9028
129.6509
138.2373
154.8226
211.8532
220.1860
237.8753
242.4353
271.3733
341.5800
360.4217
375.1222
390.5634
394.0496
412.5415
426.9317
442.2152
488.0461
528.8327
535.0414
567.2796
590.9072
666.0792
688.5664
712.7286
744.6321
749.2949
760.8733
781.8809
797.9464
818.3677
828.4321
889.1603
893.1183
916.8012
920.8638
937.8998
970.4303
1023.7810
1026.8213
1060.2564
1063.2608
1075.1181
1097.7667
1148.7400
1181.8469
1199.9915
1204.4017
1229.4377
1270.5528
1271.5274
1290.2062
1302.3824
1332.7303
1338.9605
1341.9269
1385.0517
1391.2736
1414.8369
1451.1722
1471.6632
1475.3770
1477.1123
1488.4409
1498.6120
1527.5753
1575.7229
1626.0885
2976.9453
2980.5083
2999.7151
3024.3236
3052.4624
3063.2027
3080.9041
3081.7863
3136.6061
3143.0345
3172.2431
3193.9175
3383.1631
3631.5125
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3948
-3.1828
-2.7694
4.2375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.7216
-120.6955
-120.7683
-32.2646
7.0284
0.2251
Report data
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