GENERAL INFO

Title: 000236763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2OS
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: -2132.87252419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7977 -1.1539 -2.0941 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9036 -165.4873 -163.9230 -0.1655 0.2373 -3.7941

JOB |

Energies

Energy Value Units
SCF Done: -2132.87236207 Eh
Zero-point correction 0.424442 Eh
Thermal correction to Energy 0.450752 Eh
Thermal correction to Enthalpy 0.451697 Eh
Thermal correction to Gibbs Free Energy 0.362251 Eh
Sum of electronic and zero-point Energies -2132.447920 Eh
Sum of electronic and thermal Energies -2132.421610 Eh
Sum of electronic and thermal Enthalpies -2132.420665 Eh
Sum of electronic and thermal Free Energies -2132.510111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1840 0.9348 -1.8182 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0051 -166.0997 -162.0880 1.3299 -0.3564 2.6134

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