GENERAL INFO

Title: 000081622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1317.90949972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1579 0.0209 -4.7846 4.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3235 -83.6702 -90.0661 -0.0592 13.6204 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -1317.90949664 Eh
Zero-point correction 0.151163 Eh
Thermal correction to Energy 0.164088 Eh
Thermal correction to Enthalpy 0.165033 Eh
Thermal correction to Gibbs Free Energy 0.110160 Eh
Sum of electronic and zero-point Energies -1317.758333 Eh
Sum of electronic and thermal Energies -1317.745408 Eh
Sum of electronic and thermal Enthalpies -1317.744464 Eh
Sum of electronic and thermal Free Energies -1317.799337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2047 -0.0093 4.7731 4.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8951 -83.6697 -89.9281 -0.0292 14.2463 -0.0088

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