GENERAL INFO

Title: 000072661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45749
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: -491.545460024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 0.3002 0.0447 0.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9888 -50.1100 -60.2752 20.5415 0.0722 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -491.545454377 Eh
Zero-point correction 0.117106 Eh
Thermal correction to Energy 0.124684 Eh
Thermal correction to Enthalpy 0.125628 Eh
Thermal correction to Gibbs Free Energy 0.084826 Eh
Sum of electronic and zero-point Energies -491.428348 Eh
Sum of electronic and thermal Energies -491.420770 Eh
Sum of electronic and thermal Enthalpies -491.419826 Eh
Sum of electronic and thermal Free Energies -491.460628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 -0.2821 0.0449 0.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1360 -51.0311 -60.2749 20.8317 -0.0732 -0.0216

Report data Creative Commons License
This HTML file Creative Commons License