GENERAL INFO

Title: 000142312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5
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: -580.830787461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2125 -1.2905 0.0001 4.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0487 -76.7149 -75.2321 -0.5302 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -580.830735642 Eh
Zero-point correction 0.124518 Eh
Thermal correction to Energy 0.132976 Eh
Thermal correction to Enthalpy 0.133920 Eh
Thermal correction to Gibbs Free Energy 0.090733 Eh
Sum of electronic and zero-point Energies -580.706217 Eh
Sum of electronic and thermal Energies -580.697759 Eh
Sum of electronic and thermal Enthalpies -580.696815 Eh
Sum of electronic and thermal Free Energies -580.740003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4055 -0.0027 -0.0001 4.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0091 -76.8696 -75.2298 -0.0309 0.0003 0.0000

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