GENERAL INFO

Title: 000031507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -680.386316333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 1.3658 0.0318 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3628 -96.2952 -90.7604 -11.6212 -0.3382 -0.5538

JOB |

Energies

Energy Value Units
SCF Done: -680.386303405 Eh
Zero-point correction 0.189887 Eh
Thermal correction to Energy 0.202793 Eh
Thermal correction to Enthalpy 0.203737 Eh
Thermal correction to Gibbs Free Energy 0.149782 Eh
Sum of electronic and zero-point Energies -680.196417 Eh
Sum of electronic and thermal Energies -680.183510 Eh
Sum of electronic and thermal Enthalpies -680.182566 Eh
Sum of electronic and thermal Free Energies -680.236521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4923 -1.4613 -0.0007 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4866 -95.5772 -90.7186 -12.7882 0.0010 0.0044

Report data Creative Commons License
This HTML file Creative Commons License