GENERAL INFO

Title: 000281648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3
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: -472.627141072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 5.9704 1.0435 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9604 -79.6696 -62.2655 0.0024 -0.0049 -1.0008

JOB |

Energies

Energy Value Units
SCF Done: -472.627150108 Eh
Zero-point correction 0.133481 Eh
Thermal correction to Energy 0.142987 Eh
Thermal correction to Enthalpy 0.143931 Eh
Thermal correction to Gibbs Free Energy 0.097326 Eh
Sum of electronic and zero-point Energies -472.493669 Eh
Sum of electronic and thermal Energies -472.484163 Eh
Sum of electronic and thermal Enthalpies -472.483219 Eh
Sum of electronic and thermal Free Energies -472.529824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -5.6396 2.2203 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9608 -77.8929 -64.0661 0.0042 0.0038 5.1047

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