GENERAL INFO

Title: 000020900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -720.083050003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9026 8.2524 0.0019 10.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4136 -81.6030 -87.3265 0.7240 -0.0043 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -720.083051120 Eh
Zero-point correction 0.165615 Eh
Thermal correction to Energy 0.178313 Eh
Thermal correction to Enthalpy 0.179257 Eh
Thermal correction to Gibbs Free Energy 0.125369 Eh
Sum of electronic and zero-point Energies -719.917436 Eh
Sum of electronic and thermal Energies -719.904738 Eh
Sum of electronic and thermal Enthalpies -719.903794 Eh
Sum of electronic and thermal Free Energies -719.957682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8481 8.2976 0.0019 10.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7066 -80.9390 -87.3265 0.7774 -0.0047 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License