GENERAL INFO

Title: 000082069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 2 P 1 S 2
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: -1829.15868846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0318 1.3839 0.4727 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3063 -139.7550 -125.7682 -0.1033 -1.4915 2.9859

JOB |

Energies

Energy Value Units
SCF Done: -1829.15870150 Eh
Zero-point correction 0.250672 Eh
Thermal correction to Energy 0.271801 Eh
Thermal correction to Enthalpy 0.272745 Eh
Thermal correction to Gibbs Free Energy 0.194840 Eh
Sum of electronic and zero-point Energies -1828.908029 Eh
Sum of electronic and thermal Energies -1828.886900 Eh
Sum of electronic and thermal Enthalpies -1828.885956 Eh
Sum of electronic and thermal Free Energies -1828.963862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -0.4435 1.3930 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2728 -125.9909 -140.8512 1.2764 0.2743 -2.9601

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