GENERAL INFO

Title: 000205623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClO3PS
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: -1891.97425602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5651 0.4320 -0.3544 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0100 -111.1601 -139.6829 -2.7306 1.0586 -1.4419

JOB |

Energies

Energy Value Units
SCF Done: -1891.97405036 Eh
Zero-point correction 0.278242 Eh
Thermal correction to Energy 0.300080 Eh
Thermal correction to Enthalpy 0.301025 Eh
Thermal correction to Gibbs Free Energy 0.226025 Eh
Sum of electronic and zero-point Energies -1891.695808 Eh
Sum of electronic and thermal Energies -1891.673970 Eh
Sum of electronic and thermal Enthalpies -1891.673026 Eh
Sum of electronic and thermal Free Energies -1891.748025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5794 -0.0598 -0.4774 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7987 -110.7920 -139.5008 -0.1051 -0.0854 -2.6443

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