GENERAL INFO

Title: 000278807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N5
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: -734.228155862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7353 -3.5706 0.0002 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9223 -104.7081 -99.7864 2.1056 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -734.228155843 Eh
Zero-point correction 0.170471 Eh
Thermal correction to Energy 0.181655 Eh
Thermal correction to Enthalpy 0.182599 Eh
Thermal correction to Gibbs Free Energy 0.133124 Eh
Sum of electronic and zero-point Energies -734.057685 Eh
Sum of electronic and thermal Energies -734.046501 Eh
Sum of electronic and thermal Enthalpies -734.045556 Eh
Sum of electronic and thermal Free Energies -734.095031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 -3.5696 0.0002 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9185 -104.7604 -99.7864 2.1349 -0.0005 0.0002

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