GENERAL INFO

Title: 000286354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3
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: -624.839305344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1671 1.7660 0.0004 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7429 -72.6176 -102.5714 15.2138 0.0044 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -624.839258362 Eh
Zero-point correction 0.157102 Eh
Thermal correction to Energy 0.169000 Eh
Thermal correction to Enthalpy 0.169944 Eh
Thermal correction to Gibbs Free Energy 0.118374 Eh
Sum of electronic and zero-point Energies -624.682157 Eh
Sum of electronic and thermal Energies -624.670259 Eh
Sum of electronic and thermal Enthalpies -624.669315 Eh
Sum of electronic and thermal Free Energies -624.720884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0846 1.8177 -0.0001 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3222 -74.0575 -102.5709 16.0443 0.0013 0.0007

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