GENERAL INFO

Title: 000072902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 1
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: -701.275341534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1138 -0.1210 0.0003 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4857 -80.9744 -97.7866 20.2484 0.0009 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -701.275344444 Eh
Zero-point correction 0.188222 Eh
Thermal correction to Energy 0.200014 Eh
Thermal correction to Enthalpy 0.200958 Eh
Thermal correction to Gibbs Free Energy 0.150685 Eh
Sum of electronic and zero-point Energies -701.087123 Eh
Sum of electronic and thermal Energies -701.075330 Eh
Sum of electronic and thermal Enthalpies -701.074386 Eh
Sum of electronic and thermal Free Energies -701.124659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1148 0.0930 0.0006 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6956 -81.3378 -97.7866 20.3240 -0.0032 0.0007

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