GENERAL INFO

Title: 000138735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 4
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: -640.765255784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9794 -0.0006 5.8470 7.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6223 -91.4763 -91.6446 -0.0004 8.3615 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -640.765241097 Eh
Zero-point correction 0.141145 Eh
Thermal correction to Energy 0.153994 Eh
Thermal correction to Enthalpy 0.154939 Eh
Thermal correction to Gibbs Free Energy 0.102260 Eh
Sum of electronic and zero-point Energies -640.624096 Eh
Sum of electronic and thermal Energies -640.611247 Eh
Sum of electronic and thermal Enthalpies -640.610303 Eh
Sum of electronic and thermal Free Energies -640.662981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6509 -0.0005 -6.0576 7.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8479 -91.4768 -91.6911 0.0006 7.3700 -0.0003

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