GENERAL INFO

Title: 000192837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.638477863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0972 0.1399 0.0001 0.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6881 -33.4544 -51.8313 -0.8658 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -379.638483800 Eh
Zero-point correction 0.123993 Eh
Thermal correction to Energy 0.132058 Eh
Thermal correction to Enthalpy 0.133003 Eh
Thermal correction to Gibbs Free Energy 0.091037 Eh
Sum of electronic and zero-point Energies -379.514491 Eh
Sum of electronic and thermal Energies -379.506425 Eh
Sum of electronic and thermal Enthalpies -379.505481 Eh
Sum of electronic and thermal Free Energies -379.547447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 -0.4095 0.0003 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5387 -33.5717 -51.8321 -0.5679 -0.0007 -0.0005

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