GENERAL INFO

Title: 000007976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -303.207659364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7700 -0.0480 0.0001 0.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2706 -44.2474 -42.3838 -7.4666 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -303.207642148 Eh
Zero-point correction 0.101547 Eh
Thermal correction to Energy 0.106850 Eh
Thermal correction to Enthalpy 0.107794 Eh
Thermal correction to Gibbs Free Energy 0.072501 Eh
Sum of electronic and zero-point Energies -303.106095 Eh
Sum of electronic and thermal Energies -303.100792 Eh
Sum of electronic and thermal Enthalpies -303.099848 Eh
Sum of electronic and thermal Free Energies -303.135141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 -0.0900 0.0001 0.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5912 -45.0384 -42.3838 -6.9920 -0.0001 0.0001

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