GENERAL INFO

Title: 000285116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4
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: -488.651312677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9096 -1.5934 -0.0027 3.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4411 -61.6190 -66.3425 -7.6018 -0.0124 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -488.651311805 Eh
Zero-point correction 0.124082 Eh
Thermal correction to Energy 0.132104 Eh
Thermal correction to Enthalpy 0.133048 Eh
Thermal correction to Gibbs Free Energy 0.090256 Eh
Sum of electronic and zero-point Energies -488.527229 Eh
Sum of electronic and thermal Energies -488.519208 Eh
Sum of electronic and thermal Enthalpies -488.518264 Eh
Sum of electronic and thermal Free Energies -488.561055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8941 1.6215 -0.0010 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2612 -61.7881 -66.3425 -7.5705 0.0096 0.0065

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