GENERAL INFO

Title: 000283582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3
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: -682.112836229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -2.0050 0.0023 3.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4580 -85.2348 -79.6626 -4.6190 -0.0008 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -682.112826043 Eh
Zero-point correction 0.159401 Eh
Thermal correction to Energy 0.171176 Eh
Thermal correction to Enthalpy 0.172120 Eh
Thermal correction to Gibbs Free Energy 0.121374 Eh
Sum of electronic and zero-point Energies -681.953425 Eh
Sum of electronic and thermal Energies -681.941650 Eh
Sum of electronic and thermal Enthalpies -681.940706 Eh
Sum of electronic and thermal Free Energies -681.991452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4113 1.8944 -0.0023 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6089 -85.4524 -79.6627 4.2001 0.0020 -0.0098

Report data Creative Commons License
This HTML file Creative Commons License