GENERAL INFO

Title: 000220061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7ClOS
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: -1051.37035272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4541 3.9961 1.3146 4.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3909 -53.9791 -50.3385 -7.8971 1.6884 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -1051.37035257 Eh
Zero-point correction 0.096423 Eh
Thermal correction to Energy 0.104969 Eh
Thermal correction to Enthalpy 0.105913 Eh
Thermal correction to Gibbs Free Energy 0.061898 Eh
Sum of electronic and zero-point Energies -1051.273930 Eh
Sum of electronic and thermal Energies -1051.265384 Eh
Sum of electronic and thermal Enthalpies -1051.264440 Eh
Sum of electronic and thermal Free Energies -1051.308454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7138 -3.7162 -1.7503 4.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3903 -54.0256 -50.8705 8.7293 0.5213 -2.5316

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