GENERAL INFO

Title: 000284700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179701
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: -510.703483367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3622 -2.5733 -0.0009 6.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7600 -57.3023 -71.7834 -2.8990 -0.0009 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -510.703466982 Eh
Zero-point correction 0.141343 Eh
Thermal correction to Energy 0.151138 Eh
Thermal correction to Enthalpy 0.152082 Eh
Thermal correction to Gibbs Free Energy 0.105648 Eh
Sum of electronic and zero-point Energies -510.562124 Eh
Sum of electronic and thermal Energies -510.552329 Eh
Sum of electronic and thermal Enthalpies -510.551385 Eh
Sum of electronic and thermal Free Energies -510.597819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5138 2.1608 0.0009 6.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9458 -57.3141 -71.7836 1.9584 0.0004 -0.0001

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