GENERAL INFO

Title: 000125917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 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: -1373.33389577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6501 -1.8040 -1.1477 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5173 -86.6091 -90.5133 -9.8520 -6.5685 -4.1216

JOB |

Energies

Energy Value Units
SCF Done: -1373.33387971 Eh
Zero-point correction 0.169905 Eh
Thermal correction to Energy 0.183898 Eh
Thermal correction to Enthalpy 0.184842 Eh
Thermal correction to Gibbs Free Energy 0.127178 Eh
Sum of electronic and zero-point Energies -1373.163974 Eh
Sum of electronic and thermal Energies -1373.149982 Eh
Sum of electronic and thermal Enthalpies -1373.149038 Eh
Sum of electronic and thermal Free Energies -1373.206702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0346 2.7048 0.3738 3.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9230 -85.1713 -87.7627 10.1328 4.5865 -3.8962

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