GENERAL INFO

Title: 000153372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 6
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: -827.491117437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6464 -0.4902 0.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9792 -95.3834 -114.0132 0.0048 -0.0101 -8.1724

JOB |

Energies

Energy Value Units
SCF Done: -827.491089955 Eh
Zero-point correction 0.187874 Eh
Thermal correction to Energy 0.201341 Eh
Thermal correction to Enthalpy 0.202285 Eh
Thermal correction to Gibbs Free Energy 0.146978 Eh
Sum of electronic and zero-point Energies -827.303216 Eh
Sum of electronic and thermal Energies -827.289749 Eh
Sum of electronic and thermal Enthalpies -827.288805 Eh
Sum of electronic and thermal Free Energies -827.344112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.5513 -0.5950 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9804 -93.1433 -116.2599 0.0005 0.0061 4.4940

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