GENERAL INFO

Title: 000052564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33867
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: -682.019076993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4751 5.4933 0.0019 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2146 -78.1428 -79.9078 6.7458 0.0103 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -682.019082013 Eh
Zero-point correction 0.160475 Eh
Thermal correction to Energy 0.172183 Eh
Thermal correction to Enthalpy 0.173127 Eh
Thermal correction to Gibbs Free Energy 0.120979 Eh
Sum of electronic and zero-point Energies -681.858607 Eh
Sum of electronic and thermal Energies -681.846899 Eh
Sum of electronic and thermal Enthalpies -681.845955 Eh
Sum of electronic and thermal Free Energies -681.898103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5684 5.4503 -0.0019 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0464 -78.2036 -79.9079 -7.2213 0.0102 0.0059

Report data Creative Commons License
This HTML file Creative Commons License