GENERAL INFO
Title:
000064969
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38754
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 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:
-587.302033524
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1723
4.0432
-2.5705
4.9325
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.1490
-74.2035
-67.7521
7.3657
-2.6983
1.2194
JOB
|
Energies
Energy
Value
Units
SCF Done:
-587.302002331
Eh
Zero-point correction
0.182801
Eh
Thermal correction to Energy
0.195340
Eh
Thermal correction to Enthalpy
0.196284
Eh
Thermal correction to Gibbs Free Energy
0.141972
Eh
Sum of electronic and zero-point Energies
-587.119201
Eh
Sum of electronic and thermal Energies
-587.106662
Eh
Sum of electronic and thermal Enthalpies
-587.105718
Eh
Sum of electronic and thermal Free Energies
-587.160031
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0901
45.6598
49.6424
91.0030
112.9107
174.3344
218.2994
230.5517
246.9435
288.5154
315.8464
354.3218
399.4073
454.8435
591.8008
608.5697
632.3996
653.1991
669.4217
674.5622
709.7817
754.5280
767.1707
773.9341
826.0645
888.7731
948.0493
981.9926
1040.6910
1042.1755
1101.7459
1106.1566
1116.7608
1125.2824
1183.6195
1204.4867
1231.4701
1249.2400
1255.7725
1313.1617
1321.6353
1328.6380
1369.4783
1374.0525
1416.2081
1451.1945
1473.4579
1474.7625
1487.3953
1543.9718
1648.2064
1657.3111
2988.1729
2996.4650
3051.3169
3070.6740
3075.4798
3104.9994
3220.8990
3228.2999
3443.9124
3496.2805
3569.4694
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5630
4.0685
2.3099
4.9327
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.6810
-73.3408
-67.6516
-7.8310
-2.3831
-0.7202
Report data
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