GENERAL INFO

Title: 000049984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32060
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: -664.109567571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8091 0.0922 -0.0844 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2612 -81.8542 -96.4004 4.2435 0.0912 -0.4229

JOB |

Energies

Energy Value Units
SCF Done: -664.109535795 Eh
Zero-point correction 0.186790 Eh
Thermal correction to Energy 0.198785 Eh
Thermal correction to Enthalpy 0.199729 Eh
Thermal correction to Gibbs Free Energy 0.148209 Eh
Sum of electronic and zero-point Energies -663.922746 Eh
Sum of electronic and thermal Energies -663.910751 Eh
Sum of electronic and thermal Enthalpies -663.909807 Eh
Sum of electronic and thermal Free Energies -663.961326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8018 -0.2402 0.0028 2.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5796 -81.4685 -96.4033 3.2037 -0.0090 0.0028

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