GENERAL INFO

Title: 000090929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 O 1 S 1
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: -1090.69169312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7254 -2.1827 0.0021 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2965 -55.3975 -59.9569 -4.2030 6.1791 2.2058

JOB |

Energies

Energy Value Units
SCF Done: -1090.69174213 Eh
Zero-point correction 0.126095 Eh
Thermal correction to Energy 0.135615 Eh
Thermal correction to Enthalpy 0.136559 Eh
Thermal correction to Gibbs Free Energy 0.090265 Eh
Sum of electronic and zero-point Energies -1090.565647 Eh
Sum of electronic and thermal Energies -1090.556127 Eh
Sum of electronic and thermal Enthalpies -1090.555183 Eh
Sum of electronic and thermal Free Energies -1090.601477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 -1.2380 1.6657 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5541 -57.9705 -55.3937 7.0629 1.4911 -1.6247

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