GENERAL INFO

Title: 000211668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2S2
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: -1870.17411293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9170 1.6254 -3.9160 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7733 -123.5122 -141.5345 -3.0809 -2.8239 13.4243

JOB |

Energies

Energy Value Units
SCF Done: -1870.17413849 Eh
Zero-point correction 0.276411 Eh
Thermal correction to Energy 0.295400 Eh
Thermal correction to Enthalpy 0.296344 Eh
Thermal correction to Gibbs Free Energy 0.225978 Eh
Sum of electronic and zero-point Energies -1869.897727 Eh
Sum of electronic and thermal Energies -1869.878738 Eh
Sum of electronic and thermal Enthalpies -1869.877794 Eh
Sum of electronic and thermal Free Energies -1869.948161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 3.7270 -3.9508 5.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3845 -131.9560 -131.9774 0.5007 -10.0669 13.6614

Report data Creative Commons License
This HTML file Creative Commons License