GENERAL INFO

Title: 000280312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.491794291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2430 3.9704 0.0000 8.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4197 -95.2902 -98.7054 -8.3324 -0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -834.491791591 Eh
Zero-point correction 0.198125 Eh
Thermal correction to Energy 0.213151 Eh
Thermal correction to Enthalpy 0.214095 Eh
Thermal correction to Gibbs Free Energy 0.154305 Eh
Sum of electronic and zero-point Energies -834.293666 Eh
Sum of electronic and thermal Energies -834.278641 Eh
Sum of electronic and thermal Enthalpies -834.277696 Eh
Sum of electronic and thermal Free Energies -834.337486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2735 -3.9142 0.0000 8.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2020 -95.5524 -98.7053 7.8579 0.0016 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License