GENERAL INFO

Title: 000080330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3
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: -471.455812551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2112 1.5445 0.0003 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4434 -63.5215 -65.6908 -10.5165 0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -471.455814047 Eh
Zero-point correction 0.113927 Eh
Thermal correction to Energy 0.121798 Eh
Thermal correction to Enthalpy 0.122743 Eh
Thermal correction to Gibbs Free Energy 0.080945 Eh
Sum of electronic and zero-point Energies -471.341887 Eh
Sum of electronic and thermal Energies -471.334016 Eh
Sum of electronic and thermal Enthalpies -471.333071 Eh
Sum of electronic and thermal Free Energies -471.374869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2492 -1.4367 0.0003 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3162 -64.1116 -65.6906 -10.4303 -0.0007 -0.0003

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