GENERAL INFO

Title: 000252122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.589355475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6637 -2.1360 -0.0001 6.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6204 -49.6349 -60.7656 -4.2420 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -434.589359820 Eh
Zero-point correction 0.130065 Eh
Thermal correction to Energy 0.137792 Eh
Thermal correction to Enthalpy 0.138736 Eh
Thermal correction to Gibbs Free Energy 0.097735 Eh
Sum of electronic and zero-point Energies -434.459294 Eh
Sum of electronic and thermal Energies -434.451568 Eh
Sum of electronic and thermal Enthalpies -434.450623 Eh
Sum of electronic and thermal Free Energies -434.491625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6799 -2.0845 -0.0001 6.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0007 -49.6991 -60.7657 -4.5065 -0.0004 0.0003

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