GENERAL INFO
Title:
000031471
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/20183
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 N 2 S 4
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:
-1976.04536107
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0039
3.5714
-3.9771
5.3453
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.2725
-109.1063
-116.2475
0.0004
-0.0462
0.8388
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1976.04530781
Eh
Zero-point correction
0.206038
Eh
Thermal correction to Energy
0.224579
Eh
Thermal correction to Enthalpy
0.225523
Eh
Thermal correction to Gibbs Free Energy
0.153618
Eh
Sum of electronic and zero-point Energies
-1975.839270
Eh
Sum of electronic and thermal Energies
-1975.820729
Eh
Sum of electronic and thermal Enthalpies
-1975.819785
Eh
Sum of electronic and thermal Free Energies
-1975.891690
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1452
16.6895
30.0993
45.2186
51.3774
58.0626
82.0960
82.7710
111.9875
116.1158
122.6323
144.8339
151.1045
245.6743
247.9911
266.4651
274.2903
315.2881
336.5120
386.5838
414.5342
422.4522
422.9060
524.9491
528.3849
538.2031
541.3145
670.4998
695.5813
848.6515
849.0160
849.8588
941.8546
955.3076
1050.6804
1050.8943
1059.7423
1084.7568
1084.7928
1134.4822
1134.5691
1134.8784
1137.5288
1181.5490
1242.1117
1244.5540
1378.2514
1379.9355
1389.2903
1422.4960
1422.6123
1453.4476
1453.9161
1465.4805
1465.5389
1476.6459
1477.3417
1484.7171
1484.7783
1500.2501
1502.0898
2973.9445
2974.0506
2979.3111
2979.5361
3057.5589
3057.5954
3061.0628
3061.0902
3072.9788
3111.2552
3111.3206
3113.6194
3113.6736
3177.3520
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0004
-5.3464
0.0028
5.3464
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.2694
-113.9653
-111.4587
-0.0005
0.0106
0.0334
Report data
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