GENERAL INFO

Title: 000265627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O2
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: -886.851753173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8356 -0.2693 -0.0030 7.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2013 -102.0212 -112.1044 12.9385 -0.9084 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -886.851756978 Eh
Zero-point correction 0.220779 Eh
Thermal correction to Energy 0.237036 Eh
Thermal correction to Enthalpy 0.237980 Eh
Thermal correction to Gibbs Free Energy 0.174827 Eh
Sum of electronic and zero-point Energies -886.630978 Eh
Sum of electronic and thermal Energies -886.614721 Eh
Sum of electronic and thermal Enthalpies -886.613777 Eh
Sum of electronic and thermal Free Energies -886.676930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8342 -0.3077 0.0161 7.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5799 -101.8707 -112.1115 12.9777 0.0095 -0.0148

Report data Creative Commons License
This HTML file Creative Commons License