GENERAL INFO

Title: 000225541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31O2PS2
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: -2143.16540259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 2.2430 -0.6211 2.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7117 -191.3910 -184.1961 4.8510 1.6555 0.9055

JOB |

Energies

Energy Value Units
SCF Done: -2143.16534743 Eh
Zero-point correction 0.473709 Eh
Thermal correction to Energy 0.504612 Eh
Thermal correction to Enthalpy 0.505556 Eh
Thermal correction to Gibbs Free Energy 0.409301 Eh
Sum of electronic and zero-point Energies -2142.691638 Eh
Sum of electronic and thermal Energies -2142.660736 Eh
Sum of electronic and thermal Enthalpies -2142.659791 Eh
Sum of electronic and thermal Free Energies -2142.756046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 2.1501 0.8479 2.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5299 -191.2110 -184.2740 -3.4299 2.8202 -2.0029

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