GENERAL INFO

Title: 000121137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -794.541451514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4145 3.4744 0.0000 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2702 -94.5823 -109.2057 -6.2752 -0.0013 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -794.541451674 Eh
Zero-point correction 0.207978 Eh
Thermal correction to Energy 0.221972 Eh
Thermal correction to Enthalpy 0.222916 Eh
Thermal correction to Gibbs Free Energy 0.165478 Eh
Sum of electronic and zero-point Energies -794.333473 Eh
Sum of electronic and thermal Energies -794.319480 Eh
Sum of electronic and thermal Enthalpies -794.318535 Eh
Sum of electronic and thermal Free Energies -794.375973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4152 3.4736 0.0000 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4276 -94.8121 -109.2057 -6.0853 -0.0011 -0.0058

Report data Creative Commons License
This HTML file Creative Commons License