GENERAL INFO

Title: 000211667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2S2
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: -1791.67203283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1787 -3.7445 2.9560 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8629 -117.9016 -124.0338 -0.7082 -8.7241 12.8304

JOB |

Energies

Energy Value Units
SCF Done: -1791.67201058 Eh
Zero-point correction 0.220688 Eh
Thermal correction to Energy 0.236776 Eh
Thermal correction to Enthalpy 0.237720 Eh
Thermal correction to Gibbs Free Energy 0.175449 Eh
Sum of electronic and zero-point Energies -1791.451323 Eh
Sum of electronic and thermal Energies -1791.435235 Eh
Sum of electronic and thermal Enthalpies -1791.434291 Eh
Sum of electronic and thermal Free Energies -1791.496561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0604 -5.2465 2.0544 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5967 -125.8177 -109.7886 -13.8699 -4.0965 4.6259

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