GENERAL INFO

Title: 000066865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -626.424342667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1664 -1.3731 0.0771 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2453 -63.9938 -85.5944 1.6333 -2.2818 -1.5122

JOB |

Energies

Energy Value Units
SCF Done: -626.424335830 Eh
Zero-point correction 0.193611 Eh
Thermal correction to Energy 0.205709 Eh
Thermal correction to Enthalpy 0.206654 Eh
Thermal correction to Gibbs Free Energy 0.154275 Eh
Sum of electronic and zero-point Energies -626.230725 Eh
Sum of electronic and thermal Energies -626.218626 Eh
Sum of electronic and thermal Enthalpies -626.217682 Eh
Sum of electronic and thermal Free Energies -626.270061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3344 1.2900 0.0839 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0238 -63.9746 -85.6541 1.1638 2.5405 0.6671

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