GENERAL INFO

Title: 000100767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3
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: -664.148943562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 -4.8024 -0.0002 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3260 -80.6782 -99.1711 -1.3932 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -664.148942720 Eh
Zero-point correction 0.189907 Eh
Thermal correction to Energy 0.200915 Eh
Thermal correction to Enthalpy 0.201859 Eh
Thermal correction to Gibbs Free Energy 0.153231 Eh
Sum of electronic and zero-point Energies -663.959036 Eh
Sum of electronic and thermal Energies -663.948028 Eh
Sum of electronic and thermal Enthalpies -663.947084 Eh
Sum of electronic and thermal Free Energies -663.995711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 4.8007 -0.0002 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3505 -80.8514 -99.1711 -1.3075 -0.0003 -0.0006

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