GENERAL INFO

Title: 000265676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.838118789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8334 -2.1138 0.5915 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9432 -101.7686 -99.7403 -0.9182 4.4051 -2.7326

JOB |

Energies

Energy Value Units
SCF Done: -873.838066902 Eh
Zero-point correction 0.226615 Eh
Thermal correction to Energy 0.243091 Eh
Thermal correction to Enthalpy 0.244035 Eh
Thermal correction to Gibbs Free Energy 0.179238 Eh
Sum of electronic and zero-point Energies -873.611451 Eh
Sum of electronic and thermal Energies -873.594976 Eh
Sum of electronic and thermal Enthalpies -873.594032 Eh
Sum of electronic and thermal Free Energies -873.658829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 -2.1510 0.5036 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5164 -100.9975 -100.8510 -1.8185 4.5720 -2.8492

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