GENERAL INFO

Title: 000295685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3OS
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: -1560.99864710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0303 3.6978 -0.4441 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5440 -109.3598 -120.2745 -1.4103 -0.8315 -2.9075

JOB |

Energies

Energy Value Units
SCF Done: -1560.99862685 Eh
Zero-point correction 0.221760 Eh
Thermal correction to Energy 0.239071 Eh
Thermal correction to Enthalpy 0.240015 Eh
Thermal correction to Gibbs Free Energy 0.175002 Eh
Sum of electronic and zero-point Energies -1560.776867 Eh
Sum of electronic and thermal Energies -1560.759556 Eh
Sum of electronic and thermal Enthalpies -1560.758612 Eh
Sum of electronic and thermal Free Energies -1560.823625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7806 3.9478 0.4854 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6932 -108.1046 -120.2845 0.7139 -0.2866 2.8133

Report data Creative Commons License
This HTML file Creative Commons License