GENERAL INFO

Title: 000279240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O2
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: -985.115898003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7951 -132.6627 -132.1704 -6.9385 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -985.115897121 Eh
Zero-point correction 0.253117 Eh
Thermal correction to Energy 0.270476 Eh
Thermal correction to Enthalpy 0.271420 Eh
Thermal correction to Gibbs Free Energy 0.206075 Eh
Sum of electronic and zero-point Energies -984.862781 Eh
Sum of electronic and thermal Energies -984.845421 Eh
Sum of electronic and thermal Enthalpies -984.844477 Eh
Sum of electronic and thermal Free Energies -984.909822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9373 -132.5203 -132.1709 -7.4785 0.0009 0.0002

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