GENERAL INFO

Title: 000237168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClS2
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: -1682.31707234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5787 0.2882 0.1165 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7892 -97.6870 -110.9202 5.7715 -0.8907 -4.9621

JOB |

Energies

Energy Value Units
SCF Done: -1682.31701995 Eh
Zero-point correction 0.209549 Eh
Thermal correction to Energy 0.223984 Eh
Thermal correction to Enthalpy 0.224928 Eh
Thermal correction to Gibbs Free Energy 0.166930 Eh
Sum of electronic and zero-point Energies -1682.107471 Eh
Sum of electronic and thermal Energies -1682.093036 Eh
Sum of electronic and thermal Enthalpies -1682.092092 Eh
Sum of electronic and thermal Free Energies -1682.150090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5804 0.2800 -0.0550 3.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6424 -98.4544 -110.0682 -5.3236 -1.1824 5.9053

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