GENERAL INFO

Title: 000146494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -776.410635255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -6.2695 0.0099 6.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4235 -104.8299 -100.4171 -0.0858 0.0060 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -776.410635265 Eh
Zero-point correction 0.190604 Eh
Thermal correction to Energy 0.204180 Eh
Thermal correction to Enthalpy 0.205125 Eh
Thermal correction to Gibbs Free Energy 0.148496 Eh
Sum of electronic and zero-point Energies -776.220031 Eh
Sum of electronic and thermal Energies -776.206455 Eh
Sum of electronic and thermal Enthalpies -776.205511 Eh
Sum of electronic and thermal Free Energies -776.262139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -6.2695 0.0099 6.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4234 -104.2053 -100.4171 -0.0027 0.0060 0.0068

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