GENERAL INFO

Title: 000189085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4
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: -489.866136240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5014 0.4781 -0.1439 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7058 -64.5286 -65.5881 8.4669 -2.6774 1.6798

JOB |

Energies

Energy Value Units
SCF Done: -489.866130822 Eh
Zero-point correction 0.146584 Eh
Thermal correction to Energy 0.155915 Eh
Thermal correction to Enthalpy 0.156859 Eh
Thermal correction to Gibbs Free Energy 0.112024 Eh
Sum of electronic and zero-point Energies -489.719547 Eh
Sum of electronic and thermal Energies -489.710216 Eh
Sum of electronic and thermal Enthalpies -489.709271 Eh
Sum of electronic and thermal Free Energies -489.754107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5003 0.4814 -0.1535 2.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2668 -64.6639 -65.4401 8.4284 -2.5493 1.6323

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