GENERAL INFO

Title: 000258302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5S
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: -1672.55292747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 -2.5757 -0.1229 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3184 -129.0511 -132.1370 -5.2422 -3.9671 -0.3810

JOB |

Energies

Energy Value Units
SCF Done: -1672.55292553 Eh
Zero-point correction 0.263805 Eh
Thermal correction to Energy 0.283288 Eh
Thermal correction to Enthalpy 0.284232 Eh
Thermal correction to Gibbs Free Energy 0.211246 Eh
Sum of electronic and zero-point Energies -1672.289121 Eh
Sum of electronic and thermal Energies -1672.269637 Eh
Sum of electronic and thermal Enthalpies -1672.268693 Eh
Sum of electronic and thermal Free Energies -1672.341679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3189 2.5805 -0.0834 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3250 -128.9365 -131.8938 6.6320 3.4680 -0.5691

Report data Creative Commons License
This HTML file Creative Commons License