GENERAL INFO

Title: 000275822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17ClO2S
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: -1855.48930538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -4.1275 -0.4380 4.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0235 -167.7681 -158.1226 -17.1735 1.2269 9.7489

JOB |

Energies

Energy Value Units
SCF Done: -1855.48915134 Eh
Zero-point correction 0.325157 Eh
Thermal correction to Energy 0.346889 Eh
Thermal correction to Enthalpy 0.347833 Eh
Thermal correction to Gibbs Free Energy 0.272363 Eh
Sum of electronic and zero-point Energies -1855.163994 Eh
Sum of electronic and thermal Energies -1855.142262 Eh
Sum of electronic and thermal Enthalpies -1855.141318 Eh
Sum of electronic and thermal Free Energies -1855.216789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 -4.1314 -1.4403 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0343 -174.5032 -154.3698 -14.0794 -0.7022 6.1345

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