GENERAL INFO

Title: 000089051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -510.714951688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3663 1.7705 0.0005 4.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8756 -65.3213 -71.7541 -7.3393 0.0023 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -510.714955455 Eh
Zero-point correction 0.141103 Eh
Thermal correction to Energy 0.150786 Eh
Thermal correction to Enthalpy 0.151730 Eh
Thermal correction to Gibbs Free Energy 0.105834 Eh
Sum of electronic and zero-point Energies -510.573852 Eh
Sum of electronic and thermal Energies -510.564170 Eh
Sum of electronic and thermal Enthalpies -510.563225 Eh
Sum of electronic and thermal Free Energies -510.609121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3288 1.8603 0.0005 4.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1589 -65.0436 -71.7540 -6.8386 0.0024 0.0005

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