GENERAL INFO

Title: 000207587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 3
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: -682.067721112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8288 2.7325 0.2429 3.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3093 -73.1046 -82.9896 -15.7232 -1.5115 0.7254

JOB |

Energies

Energy Value Units
SCF Done: -682.067728879 Eh
Zero-point correction 0.160766 Eh
Thermal correction to Energy 0.172508 Eh
Thermal correction to Enthalpy 0.173452 Eh
Thermal correction to Gibbs Free Energy 0.121136 Eh
Sum of electronic and zero-point Energies -681.906962 Eh
Sum of electronic and thermal Energies -681.895221 Eh
Sum of electronic and thermal Enthalpies -681.894277 Eh
Sum of electronic and thermal Free Energies -681.946593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8724 -2.7136 0.0041 3.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3795 -73.7495 -83.0374 15.4704 0.0014 0.0189

Report data Creative Commons License
This HTML file Creative Commons License