GENERAL INFO

Title: 000165048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -789.437995481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.5127 -0.0001 0.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3133 -95.3290 -105.9763 0.0069 0.5901 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -789.437993951 Eh
Zero-point correction 0.182250 Eh
Thermal correction to Energy 0.197068 Eh
Thermal correction to Enthalpy 0.198012 Eh
Thermal correction to Gibbs Free Energy 0.138737 Eh
Sum of electronic and zero-point Energies -789.255744 Eh
Sum of electronic and thermal Energies -789.240926 Eh
Sum of electronic and thermal Enthalpies -789.239982 Eh
Sum of electronic and thermal Free Energies -789.299257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.5127 0.0002 0.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2882 -95.2639 -106.0016 -0.0067 1.0570 0.0027

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