GENERAL INFO

Title: 000290263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15ClO2S
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: -1778.30746040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8760 -0.7059 -3.8865 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2812 -149.2139 -151.7113 -6.9719 2.8171 -1.5527

JOB |

Energies

Energy Value Units
SCF Done: -1778.30749563 Eh
Zero-point correction 0.290881 Eh
Thermal correction to Energy 0.311469 Eh
Thermal correction to Enthalpy 0.312413 Eh
Thermal correction to Gibbs Free Energy 0.237866 Eh
Sum of electronic and zero-point Energies -1778.016615 Eh
Sum of electronic and thermal Energies -1777.996026 Eh
Sum of electronic and thermal Enthalpies -1777.995082 Eh
Sum of electronic and thermal Free Energies -1778.069630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8661 1.2446 -3.7534 4.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5921 -149.5691 -151.5037 -7.4916 -2.6427 1.1536

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