GENERAL INFO

Title: 000087283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -549.960785100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 1.0180 2.8103 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6963 -76.1991 -78.5117 -12.0452 12.3173 2.4947

JOB |

Energies

Energy Value Units
SCF Done: -549.960777644 Eh
Zero-point correction 0.168682 Eh
Thermal correction to Energy 0.179855 Eh
Thermal correction to Enthalpy 0.180799 Eh
Thermal correction to Gibbs Free Energy 0.131040 Eh
Sum of electronic and zero-point Energies -549.792096 Eh
Sum of electronic and thermal Energies -549.780922 Eh
Sum of electronic and thermal Enthalpies -549.779978 Eh
Sum of electronic and thermal Free Energies -549.829737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 0.8274 -2.9717 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6350 -74.5903 -79.6596 12.8756 11.3846 -2.3904

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