GENERAL INFO

Title: 000140034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74019
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: -380.437601244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3411 -0.6490 0.0002 4.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0469 -48.5114 -51.1547 -1.7887 0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -380.437586626 Eh
Zero-point correction 0.137880 Eh
Thermal correction to Energy 0.143445 Eh
Thermal correction to Enthalpy 0.144389 Eh
Thermal correction to Gibbs Free Energy 0.108412 Eh
Sum of electronic and zero-point Energies -380.299706 Eh
Sum of electronic and thermal Energies -380.294142 Eh
Sum of electronic and thermal Enthalpies -380.293198 Eh
Sum of electronic and thermal Free Energies -380.329174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3536 -0.5584 -0.0002 4.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5321 -48.4612 -51.1547 1.6034 0.0007 0.0008

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