GENERAL INFO

Title: 000139033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -719.379017389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 6.7582 -1.7974 6.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4737 -108.8933 -96.4160 2.1063 -7.4223 4.1725

JOB |

Energies

Energy Value Units
SCF Done: -719.379037207 Eh
Zero-point correction 0.203221 Eh
Thermal correction to Energy 0.216041 Eh
Thermal correction to Enthalpy 0.216985 Eh
Thermal correction to Gibbs Free Energy 0.162318 Eh
Sum of electronic and zero-point Energies -719.175817 Eh
Sum of electronic and thermal Energies -719.162996 Eh
Sum of electronic and thermal Enthalpies -719.162052 Eh
Sum of electronic and thermal Free Energies -719.216719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6027 -6.9708 -0.0313 6.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0842 -111.2289 -96.0240 0.6030 5.7735 -0.7228

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