GENERAL INFO

Title: 000253763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClOS
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: -1128.71974392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -1.6827 -1.2753 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5978 -70.3442 -62.9512 2.3199 -0.5780 3.0753

JOB |

Energies

Energy Value Units
SCF Done: -1128.71969936 Eh
Zero-point correction 0.131143 Eh
Thermal correction to Energy 0.141157 Eh
Thermal correction to Enthalpy 0.142102 Eh
Thermal correction to Gibbs Free Energy 0.094474 Eh
Sum of electronic and zero-point Energies -1128.588557 Eh
Sum of electronic and thermal Energies -1128.578542 Eh
Sum of electronic and thermal Enthalpies -1128.577598 Eh
Sum of electronic and thermal Free Energies -1128.625225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 -2.1277 0.5471 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0310 -67.5666 -65.2713 0.4989 -2.8493 -5.8461

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