GENERAL INFO

Title: 000234588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClOS2
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: -1757.47863679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9011 0.8578 1.6887 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5645 -113.6980 -115.0794 1.4727 8.2148 -0.8641

JOB |

Energies

Energy Value Units
SCF Done: -1757.47860846 Eh
Zero-point correction 0.213449 Eh
Thermal correction to Energy 0.229812 Eh
Thermal correction to Enthalpy 0.230756 Eh
Thermal correction to Gibbs Free Energy 0.165764 Eh
Sum of electronic and zero-point Energies -1757.265160 Eh
Sum of electronic and thermal Energies -1757.248796 Eh
Sum of electronic and thermal Enthalpies -1757.247852 Eh
Sum of electronic and thermal Free Energies -1757.312844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0266 -1.5160 0.5416 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8854 -113.8042 -112.9432 -7.6524 -2.6181 1.4217

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