GENERAL INFO
Title:
000112285
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88120
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 1 O 5
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:
-816.246358338
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1011
-3.5254
1.7618
4.4662
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4177
-90.7967
-92.3142
17.5780
5.0883
-6.2787
JOB
|
Energies
Energy
Value
Units
SCF Done:
-816.246363836
Eh
Zero-point correction
0.177315
Eh
Thermal correction to Energy
0.192528
Eh
Thermal correction to Enthalpy
0.193473
Eh
Thermal correction to Gibbs Free Energy
0.133062
Eh
Sum of electronic and zero-point Energies
-816.069049
Eh
Sum of electronic and thermal Energies
-816.053835
Eh
Sum of electronic and thermal Enthalpies
-816.052891
Eh
Sum of electronic and thermal Free Energies
-816.113302
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.6861
49.3225
62.2893
74.7527
83.6987
88.0369
136.2726
162.4545
174.2710
192.8015
248.5433
250.0074
286.7863
333.3609
375.5260
432.3795
474.5004
481.5120
528.7345
544.0186
556.4982
594.7935
613.5514
624.5573
681.5460
705.6760
735.0552
766.7620
770.7570
858.0984
893.1203
909.7922
937.2908
949.9855
954.3303
990.4222
1030.2577
1053.0647
1074.5472
1108.6434
1110.2148
1146.8539
1178.2780
1212.8675
1218.5778
1234.8877
1266.5635
1294.9542
1335.9658
1369.0766
1393.0798
1422.6817
1440.2273
1461.3070
1466.9462
1474.2808
1572.7509
1606.5232
1628.8625
1652.0441
2975.0106
3069.4626
3119.3442
3135.4681
3160.7248
3169.3814
3175.9771
3190.7763
3525.5855
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2059
3.4760
1.7314
4.4662
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2393
-90.1017
-92.6447
17.3280
-5.2246
6.1929
Report data
This HTML file