GENERAL INFO

Title: 000156434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -796.271450211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2606 -2.5303 0.0007 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5007 -106.4601 -98.0922 -0.5530 0.0009 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -796.271451290 Eh
Zero-point correction 0.178214 Eh
Thermal correction to Energy 0.190449 Eh
Thermal correction to Enthalpy 0.191393 Eh
Thermal correction to Gibbs Free Energy 0.139338 Eh
Sum of electronic and zero-point Energies -796.093238 Eh
Sum of electronic and thermal Energies -796.081002 Eh
Sum of electronic and thermal Enthalpies -796.080058 Eh
Sum of electronic and thermal Free Energies -796.132113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2544 -2.5457 0.0007 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9740 -106.4825 -98.0922 -0.6544 0.0008 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License