GENERAL INFO

Title: 000015594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11328
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: -510.717476518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0193 -0.0001 0.0000 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9849 -63.8672 -72.2017 -0.0001 0.0001 0.5033

JOB |

Energies

Energy Value Units
SCF Done: -510.717481704 Eh
Zero-point correction 0.142502 Eh
Thermal correction to Energy 0.151318 Eh
Thermal correction to Enthalpy 0.152262 Eh
Thermal correction to Gibbs Free Energy 0.107726 Eh
Sum of electronic and zero-point Energies -510.574980 Eh
Sum of electronic and thermal Energies -510.566163 Eh
Sum of electronic and thermal Enthalpies -510.565219 Eh
Sum of electronic and thermal Free Energies -510.609755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0192 0.0000 0.0000 2.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9729 -63.8366 -72.2321 0.0000 0.0000 -0.0003

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