GENERAL INFO

Title: 000015074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 1
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: -416.442109029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3920 3.7409 -0.0241 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2985 -43.5686 -54.9736 -10.6856 0.0665 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -416.442100124 Eh
Zero-point correction 0.113283 Eh
Thermal correction to Energy 0.119939 Eh
Thermal correction to Enthalpy 0.120883 Eh
Thermal correction to Gibbs Free Energy 0.082220 Eh
Sum of electronic and zero-point Energies -416.328817 Eh
Sum of electronic and thermal Energies -416.322161 Eh
Sum of electronic and thermal Enthalpies -416.321217 Eh
Sum of electronic and thermal Free Energies -416.359880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 3.7088 0.0250 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0575 -44.3032 -54.9735 10.6472 0.0651 -0.0231

Report data Creative Commons License
This HTML file Creative Commons License