GENERAL INFO

Title: 000063301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43819
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: -776.363795355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5271 -1.8502 1.4891 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7255 -103.5422 -101.7980 -4.1518 4.2936 2.5553

JOB |

Energies

Energy Value Units
SCF Done: -776.363798646 Eh
Zero-point correction 0.189423 Eh
Thermal correction to Energy 0.202824 Eh
Thermal correction to Enthalpy 0.203768 Eh
Thermal correction to Gibbs Free Energy 0.148609 Eh
Sum of electronic and zero-point Energies -776.174375 Eh
Sum of electronic and thermal Energies -776.160975 Eh
Sum of electronic and thermal Enthalpies -776.160031 Eh
Sum of electronic and thermal Free Energies -776.215189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7079 2.2484 0.0042 2.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2868 -102.8120 -100.0174 7.2908 -0.0217 0.0207

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