GENERAL INFO

Title: 000095742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -380.499541900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1919 1.2882 -0.1307 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0021 -46.6679 -58.8173 2.8689 -1.2381 -0.3006

JOB |

Energies

Energy Value Units
SCF Done: -380.499544085 Eh
Zero-point correction 0.136040 Eh
Thermal correction to Energy 0.144057 Eh
Thermal correction to Enthalpy 0.145001 Eh
Thermal correction to Gibbs Free Energy 0.103469 Eh
Sum of electronic and zero-point Energies -380.363504 Eh
Sum of electronic and thermal Energies -380.355487 Eh
Sum of electronic and thermal Enthalpies -380.354543 Eh
Sum of electronic and thermal Free Energies -380.396076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1973 1.2852 0.0345 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3894 -46.6844 -58.8817 -2.7197 -0.1527 -0.0017

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