GENERAL INFO

Title: 000230623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClOS
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: -1398.73114072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8442 -3.3374 0.0423 4.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1908 -110.4079 -101.0694 9.5970 -4.0454 -1.4695

JOB |

Energies

Energy Value Units
SCF Done: -1398.73109503 Eh
Zero-point correction 0.238635 Eh
Thermal correction to Energy 0.254968 Eh
Thermal correction to Enthalpy 0.255912 Eh
Thermal correction to Gibbs Free Energy 0.193355 Eh
Sum of electronic and zero-point Energies -1398.492460 Eh
Sum of electronic and thermal Energies -1398.476127 Eh
Sum of electronic and thermal Enthalpies -1398.475183 Eh
Sum of electronic and thermal Free Energies -1398.537740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2878 2.4518 -1.5516 4.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0094 -103.6690 -104.3134 9.4354 -1.0918 3.3603

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