GENERAL INFO

Title: 000298577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17ClOS
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: -1247.63327023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 2.1801 -0.5827 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7544 -94.8884 -82.5302 4.0136 0.9872 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1247.63326340 Eh
Zero-point correction 0.235614 Eh
Thermal correction to Energy 0.251274 Eh
Thermal correction to Enthalpy 0.252218 Eh
Thermal correction to Gibbs Free Energy 0.190100 Eh
Sum of electronic and zero-point Energies -1247.397649 Eh
Sum of electronic and thermal Energies -1247.381990 Eh
Sum of electronic and thermal Enthalpies -1247.381045 Eh
Sum of electronic and thermal Free Energies -1247.443164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2129 2.1517 0.7084 2.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0444 -95.6030 -82.3118 -5.1070 0.6388 -0.5806

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