GENERAL INFO

Title: 000297036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N3
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: -662.890589523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5134 -2.5868 -0.4400 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6369 -90.9395 -94.6702 6.0795 2.2718 -0.2224

JOB |

Energies

Energy Value Units
SCF Done: -662.890592648 Eh
Zero-point correction 0.162495 Eh
Thermal correction to Energy 0.175269 Eh
Thermal correction to Enthalpy 0.176213 Eh
Thermal correction to Gibbs Free Energy 0.120875 Eh
Sum of electronic and zero-point Energies -662.728098 Eh
Sum of electronic and thermal Energies -662.715323 Eh
Sum of electronic and thermal Enthalpies -662.714379 Eh
Sum of electronic and thermal Free Energies -662.769718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9411 -1.6828 -0.0969 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8660 -94.2948 -94.3911 10.7484 -0.5933 -0.8447

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