GENERAL INFO

Title: 000136069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -417.383031068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.9974 0.0000 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1111 -60.7637 -60.7403 -0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -417.383031067 Eh
Zero-point correction 0.120785 Eh
Thermal correction to Energy 0.127524 Eh
Thermal correction to Enthalpy 0.128469 Eh
Thermal correction to Gibbs Free Energy 0.089499 Eh
Sum of electronic and zero-point Energies -417.262246 Eh
Sum of electronic and thermal Energies -417.255507 Eh
Sum of electronic and thermal Enthalpies -417.254563 Eh
Sum of electronic and thermal Free Energies -417.293532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9974 0.0000 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1111 -61.0340 -60.7403 0.0000 0.0000 0.0000

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