GENERAL INFO

Title: 000184252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1473.88458140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8896 -0.5756 -1.2648 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7775 -98.0290 -116.9792 -2.6153 9.2096 -1.1074

JOB |

Energies

Energy Value Units
SCF Done: -1473.88455522 Eh
Zero-point correction 0.241237 Eh
Thermal correction to Energy 0.258720 Eh
Thermal correction to Enthalpy 0.259664 Eh
Thermal correction to Gibbs Free Energy 0.194859 Eh
Sum of electronic and zero-point Energies -1473.643319 Eh
Sum of electronic and thermal Energies -1473.625835 Eh
Sum of electronic and thermal Enthalpies -1473.624891 Eh
Sum of electronic and thermal Free Energies -1473.689697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 -0.1673 1.4809 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1983 -98.4408 -112.9036 0.7265 -7.7581 3.8612

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