GENERAL INFO

Title: 000149978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -643.354724450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 -0.7845 0.0130 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0686 -79.8619 -92.3862 -9.0552 0.3189 -0.2433

JOB |

Energies

Energy Value Units
SCF Done: -643.354725907 Eh
Zero-point correction 0.193626 Eh
Thermal correction to Energy 0.205600 Eh
Thermal correction to Enthalpy 0.206545 Eh
Thermal correction to Gibbs Free Energy 0.154889 Eh
Sum of electronic and zero-point Energies -643.161100 Eh
Sum of electronic and thermal Energies -643.149126 Eh
Sum of electronic and thermal Enthalpies -643.148181 Eh
Sum of electronic and thermal Free Energies -643.199837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5592 0.7953 -0.0019 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5011 -79.5001 -92.3918 -9.3107 -0.0006 -0.0055

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