GENERAL INFO

Title: 000085114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 6
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: -828.752902223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0016 -0.3426 0.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4733 -109.1722 -110.1345 6.5696 -0.0016 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -828.752928501 Eh
Zero-point correction 0.217024 Eh
Thermal correction to Energy 0.230667 Eh
Thermal correction to Enthalpy 0.231611 Eh
Thermal correction to Gibbs Free Energy 0.174372 Eh
Sum of electronic and zero-point Energies -828.535905 Eh
Sum of electronic and thermal Energies -828.522262 Eh
Sum of electronic and thermal Enthalpies -828.521318 Eh
Sum of electronic and thermal Free Energies -828.578557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.3431 -0.0017 0.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6055 -110.1877 -110.0382 0.0490 5.6033 0.0074

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