GENERAL INFO

Title: 000222627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31O4PS
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: -1895.49037588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 2.3984 3.1129 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6158 -163.9707 -198.4545 -7.3627 -17.1234 -8.4717

JOB |

Energies

Energy Value Units
SCF Done: -1895.49037055 Eh
Zero-point correction 0.488461 Eh
Thermal correction to Energy 0.518043 Eh
Thermal correction to Enthalpy 0.518987 Eh
Thermal correction to Gibbs Free Energy 0.424545 Eh
Sum of electronic and zero-point Energies -1895.001909 Eh
Sum of electronic and thermal Energies -1894.972328 Eh
Sum of electronic and thermal Enthalpies -1894.971383 Eh
Sum of electronic and thermal Free Energies -1895.065826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2272 2.1722 -3.2953 3.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2209 -163.5405 -199.9568 7.1228 -17.8889 6.6359

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