GENERAL INFO

Title: 000270009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173985
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: -472.632148241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9951 3.6474 0.0130 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5844 -58.0600 -68.1651 10.0682 0.0355 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -472.632147891 Eh
Zero-point correction 0.135982 Eh
Thermal correction to Energy 0.144203 Eh
Thermal correction to Enthalpy 0.145147 Eh
Thermal correction to Gibbs Free Energy 0.101008 Eh
Sum of electronic and zero-point Energies -472.496166 Eh
Sum of electronic and thermal Energies -472.487945 Eh
Sum of electronic and thermal Enthalpies -472.487001 Eh
Sum of electronic and thermal Free Energies -472.531140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9655 3.6715 0.0095 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4480 -58.3714 -68.1650 10.1719 0.0287 -0.0127

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