GENERAL INFO

Title: 000274934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O3
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: -873.624663224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2501 -9.1241 0.0004 9.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0933 -114.1482 -114.2026 9.5264 -0.0045 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -873.624662217 Eh
Zero-point correction 0.213480 Eh
Thermal correction to Energy 0.228750 Eh
Thermal correction to Enthalpy 0.229694 Eh
Thermal correction to Gibbs Free Energy 0.170420 Eh
Sum of electronic and zero-point Energies -873.411182 Eh
Sum of electronic and thermal Energies -873.395912 Eh
Sum of electronic and thermal Enthalpies -873.394968 Eh
Sum of electronic and thermal Free Energies -873.454242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3079 -9.1033 0.0004 9.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8119 -114.0254 -114.2026 8.0872 -0.0044 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License