GENERAL INFO

Title: 000012090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 2
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: -528.332984188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7602 0.0067 -0.0005 0.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0443 -55.2344 -62.6270 -0.0228 -0.0011 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -528.332984188 Eh
Zero-point correction 0.098342 Eh
Thermal correction to Energy 0.107183 Eh
Thermal correction to Enthalpy 0.108127 Eh
Thermal correction to Gibbs Free Energy 0.063533 Eh
Sum of electronic and zero-point Energies -528.234642 Eh
Sum of electronic and thermal Energies -528.225801 Eh
Sum of electronic and thermal Enthalpies -528.224857 Eh
Sum of electronic and thermal Free Energies -528.269451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7602 0.0068 0.0005 0.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8483 -55.2344 -62.6270 0.0158 -0.0011 0.0012

Report data Creative Commons License
This HTML file Creative Commons License