GENERAL INFO

Title: 000182389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -1837.53884833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9798 -1.9226 0.1714 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2793 -143.7197 -139.7025 6.6799 -3.1336 -4.2183

JOB |

Energies

Energy Value Units
SCF Done: -1837.53870796 Eh
Zero-point correction 0.411152 Eh
Thermal correction to Energy 0.435639 Eh
Thermal correction to Enthalpy 0.436583 Eh
Thermal correction to Gibbs Free Energy 0.353010 Eh
Sum of electronic and zero-point Energies -1837.127556 Eh
Sum of electronic and thermal Energies -1837.103069 Eh
Sum of electronic and thermal Enthalpies -1837.102125 Eh
Sum of electronic and thermal Free Energies -1837.185698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1230 1.6709 -0.2247 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5106 -141.5257 -140.5320 6.8616 2.7204 4.7190

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