GENERAL INFO

Title: 000248490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.054072765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4040 -0.5666 -0.0010 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6461 -79.0089 -87.1719 11.1632 -0.0063 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -720.054065019 Eh
Zero-point correction 0.164634 Eh
Thermal correction to Energy 0.177340 Eh
Thermal correction to Enthalpy 0.178284 Eh
Thermal correction to Gibbs Free Energy 0.123880 Eh
Sum of electronic and zero-point Energies -719.889431 Eh
Sum of electronic and thermal Energies -719.876725 Eh
Sum of electronic and thermal Enthalpies -719.875781 Eh
Sum of electronic and thermal Free Energies -719.930185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4168 -0.4263 0.0010 5.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9211 -79.6425 -87.1718 -11.7892 -0.0070 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License