GENERAL INFO

Title: 000103416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1986.16233372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0875 1.4085 0.5521 1.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9535 -166.8302 -153.2884 -0.0861 1.7159 2.6490

JOB |

Energies

Energy Value Units
SCF Done: -1986.16233671 Eh
Zero-point correction 0.362213 Eh
Thermal correction to Energy 0.388588 Eh
Thermal correction to Enthalpy 0.389532 Eh
Thermal correction to Gibbs Free Energy 0.301307 Eh
Sum of electronic and zero-point Energies -1985.800123 Eh
Sum of electronic and thermal Energies -1985.773749 Eh
Sum of electronic and thermal Enthalpies -1985.772804 Eh
Sum of electronic and thermal Free Energies -1985.861030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 0.5405 1.4138 1.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9908 -153.3910 -167.5925 -1.9718 -0.1068 2.5063

Report data Creative Commons License
This HTML file Creative Commons License