GENERAL INFO

Title: 000170017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102609
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: -701.120040045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5493 -0.0229 -0.7382 6.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0249 -95.6466 -81.0233 -0.0596 -5.4167 0.1874

JOB |

Energies

Energy Value Units
SCF Done: -701.120040089 Eh
Zero-point correction 0.182697 Eh
Thermal correction to Energy 0.195781 Eh
Thermal correction to Enthalpy 0.196725 Eh
Thermal correction to Gibbs Free Energy 0.141104 Eh
Sum of electronic and zero-point Energies -700.937343 Eh
Sum of electronic and thermal Energies -700.924259 Eh
Sum of electronic and thermal Enthalpies -700.923315 Eh
Sum of electronic and thermal Free Energies -700.978936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5462 0.7655 0.0024 6.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4518 -81.0667 -95.6491 5.4876 0.0400 -0.0238

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