GENERAL INFO

Title: 000072925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 2
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: -491.615227727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -2.4125 0.0004 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1513 -45.3712 -60.2669 -13.3780 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -491.615199734 Eh
Zero-point correction 0.118127 Eh
Thermal correction to Energy 0.126692 Eh
Thermal correction to Enthalpy 0.127636 Eh
Thermal correction to Gibbs Free Energy 0.083836 Eh
Sum of electronic and zero-point Energies -491.497072 Eh
Sum of electronic and thermal Energies -491.488508 Eh
Sum of electronic and thermal Enthalpies -491.487564 Eh
Sum of electronic and thermal Free Energies -491.531364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6264 2.2996 0.0004 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0972 -46.6521 -60.2668 -14.5245 -0.0005 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License