GENERAL INFO

Title: 000211672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125932
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: -1870.17397847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1971 -0.8428 5.3711 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0239 -133.6067 -137.2107 -4.7825 -0.6090 13.4671

JOB |

Energies

Energy Value Units
SCF Done: -1870.17397866 Eh
Zero-point correction 0.276280 Eh
Thermal correction to Energy 0.295333 Eh
Thermal correction to Enthalpy 0.296277 Eh
Thermal correction to Gibbs Free Energy 0.225523 Eh
Sum of electronic and zero-point Energies -1869.897699 Eh
Sum of electronic and thermal Energies -1869.878646 Eh
Sum of electronic and thermal Enthalpies -1869.877702 Eh
Sum of electronic and thermal Free Energies -1869.948456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3496 2.8134 -5.1323 6.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8888 -132.9255 -130.8992 6.2703 -4.7143 13.2069

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