GENERAL INFO

Title: 000005798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -379.347364391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 3.7331 0.0000 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3163 -46.4718 -56.5553 8.5107 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.347366535 Eh
Zero-point correction 0.116167 Eh
Thermal correction to Energy 0.122264 Eh
Thermal correction to Enthalpy 0.123208 Eh
Thermal correction to Gibbs Free Energy 0.085938 Eh
Sum of electronic and zero-point Energies -379.231200 Eh
Sum of electronic and thermal Energies -379.225103 Eh
Sum of electronic and thermal Enthalpies -379.224158 Eh
Sum of electronic and thermal Free Energies -379.261429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4316 3.7183 0.0000 3.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6230 -47.4124 -56.5554 8.2954 -0.0001 -0.0002

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