GENERAL INFO

Title: 000239697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.321862219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0232 4.1461 -0.0057 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9560 -88.1797 -88.1653 -2.1912 0.0048 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -665.321863020 Eh
Zero-point correction 0.210516 Eh
Thermal correction to Energy 0.222384 Eh
Thermal correction to Enthalpy 0.223328 Eh
Thermal correction to Gibbs Free Energy 0.172434 Eh
Sum of electronic and zero-point Energies -665.111347 Eh
Sum of electronic and thermal Energies -665.099479 Eh
Sum of electronic and thermal Enthalpies -665.098535 Eh
Sum of electronic and thermal Free Energies -665.149429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0375 4.1460 -0.0133 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9703 -88.6337 -88.1657 2.1746 -0.0051 0.0371

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