GENERAL INFO

Title: 000148431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -456.605754489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3542 -3.3568 -0.0003 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3098 -53.4915 -69.9151 8.1823 -0.0008 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -456.605747682 Eh
Zero-point correction 0.148642 Eh
Thermal correction to Energy 0.156222 Eh
Thermal correction to Enthalpy 0.157166 Eh
Thermal correction to Gibbs Free Energy 0.116398 Eh
Sum of electronic and zero-point Energies -456.457105 Eh
Sum of electronic and thermal Energies -456.449526 Eh
Sum of electronic and thermal Enthalpies -456.448582 Eh
Sum of electronic and thermal Free Energies -456.489350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2673 -3.4160 -0.0002 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8368 -54.0930 -69.9152 8.4204 -0.0009 0.0011

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