GENERAL INFO

Title: 000011667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 1 O 2 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: -1087.20339039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2014 2.4367 0.3301 5.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1840 -53.3143 -55.6857 -2.4966 -0.3328 0.3186

JOB |

Energies

Energy Value Units
SCF Done: -1087.20338201 Eh
Zero-point correction 0.072487 Eh
Thermal correction to Energy 0.080811 Eh
Thermal correction to Enthalpy 0.081755 Eh
Thermal correction to Gibbs Free Energy 0.038466 Eh
Sum of electronic and zero-point Energies -1087.130895 Eh
Sum of electronic and thermal Energies -1087.122571 Eh
Sum of electronic and thermal Enthalpies -1087.121627 Eh
Sum of electronic and thermal Free Energies -1087.164916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3016 -3.8203 -0.0279 5.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8727 -51.9968 -55.7274 -4.3237 -0.0263 0.0345

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