GENERAL INFO

Title: 000293830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4
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: -872.653927338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6058 2.7957 -4.0662 5.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4643 -104.4187 -105.6519 -8.1972 -5.1212 -5.8874

JOB |

Energies

Energy Value Units
SCF Done: -872.653883215 Eh
Zero-point correction 0.205743 Eh
Thermal correction to Energy 0.220929 Eh
Thermal correction to Enthalpy 0.221873 Eh
Thermal correction to Gibbs Free Energy 0.160212 Eh
Sum of electronic and zero-point Energies -872.448141 Eh
Sum of electronic and thermal Energies -872.432954 Eh
Sum of electronic and thermal Enthalpies -872.432010 Eh
Sum of electronic and thermal Free Energies -872.493671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7975 -1.3507 4.6358 5.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2254 -108.9795 -102.3372 10.2773 1.8347 -5.2427

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