GENERAL INFO

Title: 000225672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19O2PS2
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: -1907.66967652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 2.4366 -1.8332 3.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4564 -146.9771 -143.9235 -3.1212 4.5355 4.8443

JOB |

Energies

Energy Value Units
SCF Done: -1907.66961168 Eh
Zero-point correction 0.305233 Eh
Thermal correction to Energy 0.328522 Eh
Thermal correction to Enthalpy 0.329466 Eh
Thermal correction to Gibbs Free Energy 0.252153 Eh
Sum of electronic and zero-point Energies -1907.364379 Eh
Sum of electronic and thermal Energies -1907.341090 Eh
Sum of electronic and thermal Enthalpies -1907.340146 Eh
Sum of electronic and thermal Free Energies -1907.417458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0514 -2.9047 1.0078 3.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6877 -148.2351 -141.4835 3.1492 -3.1785 3.2949

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