GENERAL INFO

Title: 000219805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.410721022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 -2.6857 0.4092 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1239 -111.0921 -107.7693 22.0020 -2.5276 -0.1043

JOB |

Energies

Energy Value Units
SCF Done: -835.410701147 Eh
Zero-point correction 0.204057 Eh
Thermal correction to Energy 0.218085 Eh
Thermal correction to Enthalpy 0.219029 Eh
Thermal correction to Gibbs Free Energy 0.161087 Eh
Sum of electronic and zero-point Energies -835.206644 Eh
Sum of electronic and thermal Energies -835.192617 Eh
Sum of electronic and thermal Enthalpies -835.191672 Eh
Sum of electronic and thermal Free Energies -835.249615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 2.7102 -0.1972 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5763 -105.5076 -107.8079 -24.0917 0.1121 0.2266

Report data Creative Commons License
This HTML file Creative Commons License