GENERAL INFO

Title: 000146732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -814.397223153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6102 -3.2973 -0.0003 7.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6244 -88.6373 -107.4352 10.7518 -0.0034 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -814.397220497 Eh
Zero-point correction 0.196941 Eh
Thermal correction to Energy 0.210621 Eh
Thermal correction to Enthalpy 0.211566 Eh
Thermal correction to Gibbs Free Energy 0.156305 Eh
Sum of electronic and zero-point Energies -814.200279 Eh
Sum of electronic and thermal Energies -814.186599 Eh
Sum of electronic and thermal Enthalpies -814.185655 Eh
Sum of electronic and thermal Free Energies -814.240915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6276 3.2621 0.0003 7.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4805 -89.1190 -107.4351 -10.8021 0.0028 -0.0004

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