GENERAL INFO

Title: 000017190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 2
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: -909.089217338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0131 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6434 -98.9232 -123.6016 -0.0057 -0.0027 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -909.089217338 Eh
Zero-point correction 0.242976 Eh
Thermal correction to Energy 0.258780 Eh
Thermal correction to Enthalpy 0.259724 Eh
Thermal correction to Gibbs Free Energy 0.201519 Eh
Sum of electronic and zero-point Energies -908.846241 Eh
Sum of electronic and thermal Energies -908.830437 Eh
Sum of electronic and thermal Enthalpies -908.829493 Eh
Sum of electronic and thermal Free Energies -908.887698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0131 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6434 -98.9232 -123.6016 0.0050 0.0027 0.0179

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