GENERAL INFO

Title: 000284698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3
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: -510.699236392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4943 1.7603 0.0004 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8106 -69.4985 -71.7767 14.2776 0.0012 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -510.699228312 Eh
Zero-point correction 0.141186 Eh
Thermal correction to Energy 0.150139 Eh
Thermal correction to Enthalpy 0.151083 Eh
Thermal correction to Gibbs Free Energy 0.106867 Eh
Sum of electronic and zero-point Energies -510.558042 Eh
Sum of electronic and thermal Energies -510.549089 Eh
Sum of electronic and thermal Enthalpies -510.548145 Eh
Sum of electronic and thermal Free Energies -510.592362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 -1.9182 0.0004 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5300 -72.8147 -71.7771 13.4612 -0.0010 0.0012

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