GENERAL INFO

Title: 000021605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -603.954273488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0860 -2.3704 0.4684 6.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3315 -77.9522 -91.9812 -7.4055 3.9798 -8.4181

JOB |

Energies

Energy Value Units
SCF Done: -603.954281188 Eh
Zero-point correction 0.157845 Eh
Thermal correction to Energy 0.171207 Eh
Thermal correction to Enthalpy 0.172151 Eh
Thermal correction to Gibbs Free Energy 0.115390 Eh
Sum of electronic and zero-point Energies -603.796436 Eh
Sum of electronic and thermal Energies -603.783074 Eh
Sum of electronic and thermal Enthalpies -603.782130 Eh
Sum of electronic and thermal Free Energies -603.838891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2989 1.7886 -0.0436 6.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6866 -72.4468 -95.9452 6.9713 -0.0816 -0.3529

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