GENERAL INFO

Title: 000279204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13O2PS
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: -1429.97499340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9265 2.2421 -0.2029 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1954 -128.9864 -118.7187 -0.2712 -1.7547 7.0229

JOB |

Energies

Energy Value Units
SCF Done: -1429.97498149 Eh
Zero-point correction 0.233575 Eh
Thermal correction to Energy 0.249720 Eh
Thermal correction to Enthalpy 0.250664 Eh
Thermal correction to Gibbs Free Energy 0.190197 Eh
Sum of electronic and zero-point Energies -1429.741407 Eh
Sum of electronic and thermal Energies -1429.725261 Eh
Sum of electronic and thermal Enthalpies -1429.724317 Eh
Sum of electronic and thermal Free Energies -1429.784784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0033 2.2109 0.1778 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2862 -129.3810 -118.5648 1.4628 -1.4965 -7.1593

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