GENERAL INFO

Title: 000033296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21924
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: -701.206120621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4360 -5.1770 -4.4488 10.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6410 -96.8130 -95.4453 -8.8407 -4.8234 -1.1466

JOB |

Energies

Energy Value Units
SCF Done: -701.206130332 Eh
Zero-point correction 0.181879 Eh
Thermal correction to Energy 0.196083 Eh
Thermal correction to Enthalpy 0.197027 Eh
Thermal correction to Gibbs Free Energy 0.139245 Eh
Sum of electronic and zero-point Energies -701.024252 Eh
Sum of electronic and thermal Energies -701.010048 Eh
Sum of electronic and thermal Enthalpies -701.009103 Eh
Sum of electronic and thermal Free Energies -701.066886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6445 -6.5597 0.0123 10.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4022 -96.9759 -94.7046 -9.6652 0.0291 0.0342

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