GENERAL INFO
Title:
000117675
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90419
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 N 3 O 2
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:
-625.289772747
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.9659
-1.0723
0.0016
9.0298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.6437
-76.9143
-77.3102
1.9834
-0.0422
0.0107
JOB
|
Energies
Energy
Value
Units
SCF Done:
-625.289770690
Eh
Zero-point correction
0.188458
Eh
Thermal correction to Energy
0.201081
Eh
Thermal correction to Enthalpy
0.202025
Eh
Thermal correction to Gibbs Free Energy
0.148087
Eh
Sum of electronic and zero-point Energies
-625.101313
Eh
Sum of electronic and thermal Energies
-625.088689
Eh
Sum of electronic and thermal Enthalpies
-625.087745
Eh
Sum of electronic and thermal Free Energies
-625.141683
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.1374
57.6287
77.5894
80.8931
98.3003
173.4061
203.4916
227.7136
250.7655
276.5055
300.4424
414.9580
419.4602
481.1952
482.3135
529.8795
578.6892
622.0135
649.7039
676.1768
758.0205
764.1637
767.9998
824.5417
839.7517
895.9592
908.4084
955.8027
976.3500
988.5306
1052.2448
1092.9074
1099.6825
1131.4984
1146.3932
1148.2131
1227.9383
1240.5553
1242.1035
1293.5536
1300.2910
1318.7902
1345.6005
1369.0880
1372.4666
1400.1670
1413.4169
1439.0528
1475.1681
1481.7509
1482.6529
1495.5189
1522.6945
1557.0391
1604.8644
2946.9546
2981.0975
2983.7511
2988.9949
3036.5497
3079.4283
3087.9893
3166.5149
3168.4024
3186.6065
3529.6945
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.9795
0.9526
-0.0229
9.0299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.1343
-77.0194
-77.3100
-1.7689
-0.0148
0.0086
Report data
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