GENERAL INFO
Title:
000281304
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/175942
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C6H9N3OS2
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:
-1268.85081144
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2215
0.4440
-0.0181
4.2448
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2924
-77.5025
-86.0043
14.9002
0.5071
-0.2946
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1268.85081763
Eh
Zero-point correction
0.151359
Eh
Thermal correction to Energy
0.164931
Eh
Thermal correction to Enthalpy
0.165875
Eh
Thermal correction to Gibbs Free Energy
0.109518
Eh
Sum of electronic and zero-point Energies
-1268.699458
Eh
Sum of electronic and thermal Energies
-1268.685887
Eh
Sum of electronic and thermal Enthalpies
-1268.684943
Eh
Sum of electronic and thermal Free Energies
-1268.741299
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.2399
57.9252
80.6904
82.2184
95.5676
102.1312
153.3045
171.0019
216.2571
241.8047
270.2948
302.2066
349.2488
367.7254
419.1481
438.0172
520.3665
617.6471
630.2156
639.9384
658.3015
667.4623
720.7889
738.1865
780.4374
870.3453
981.4224
985.0469
992.8525
998.7967
1044.3995
1053.7499
1068.6130
1148.1808
1223.2159
1235.0725
1281.9028
1346.3581
1373.2178
1399.5732
1431.3686
1441.0965
1446.9189
1453.6538
1471.8878
1483.0511
1494.7865
1647.6908
2989.6304
3027.4056
3041.3566
3085.5358
3086.7858
3121.7922
3156.2737
3158.5022
3539.3961
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1118
-1.0521
0.0059
4.2443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.2108
-82.8082
-86.0164
17.6880
0.0113
-0.0076
Report data
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