GENERAL INFO

Title: 000277699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173296
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: -872.442645125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.0037 0.2525 0.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4227 -95.5044 -108.8787 -24.5538 -0.0098 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -872.442650355 Eh
Zero-point correction 0.201644 Eh
Thermal correction to Energy 0.217453 Eh
Thermal correction to Enthalpy 0.218398 Eh
Thermal correction to Gibbs Free Energy 0.158312 Eh
Sum of electronic and zero-point Energies -872.241007 Eh
Sum of electronic and thermal Energies -872.225197 Eh
Sum of electronic and thermal Enthalpies -872.224253 Eh
Sum of electronic and thermal Free Energies -872.284339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.0037 0.2525 0.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2086 -95.7182 -108.8739 -24.6525 -0.0020 -0.0021

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