GENERAL INFO
Title:
000096949
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/63878
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 14 N 3 O 2 P 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:
-1252.15809053
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5954
-3.6205
-3.5408
5.3094
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.0857
-59.2913
-99.5714
-5.3104
-5.5421
-0.0500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1252.15813626
Eh
Zero-point correction
0.206383
Eh
Thermal correction to Energy
0.222981
Eh
Thermal correction to Enthalpy
0.223926
Eh
Thermal correction to Gibbs Free Energy
0.160109
Eh
Sum of electronic and zero-point Energies
-1251.951753
Eh
Sum of electronic and thermal Energies
-1251.935155
Eh
Sum of electronic and thermal Enthalpies
-1251.934211
Eh
Sum of electronic and thermal Free Energies
-1251.998027
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8493
36.7462
44.8223
46.9793
60.5210
91.8789
104.0422
122.7380
188.7145
212.4949
227.0027
243.8565
250.9716
259.3783
277.8801
284.8258
318.1471
349.2980
428.6381
438.2271
459.9063
516.0242
532.7498
564.8620
651.6931
670.6655
675.4416
702.4074
762.5142
811.2019
812.3673
867.8101
881.4352
1005.3663
1026.3855
1033.2580
1064.7493
1103.3973
1104.6554
1136.2754
1139.1322
1180.3489
1254.6137
1257.6279
1354.6716
1356.0612
1391.2498
1392.0610
1457.9918
1461.8578
1478.2742
1479.9892
1480.0580
1490.5261
1490.8566
1582.2443
1604.4928
1663.3143
2980.7752
2986.3058
2989.1209
2991.5464
3043.0717
3054.1264
3085.1069
3087.9150
3099.8736
3103.7860
3365.6218
3553.5624
3633.3698
3705.9330
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0474
0.1344
-3.4320
5.3083
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0895
-74.7572
-99.6763
-4.6112
-2.5306
1.1172
Report data
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