GENERAL INFO

Title: 000287139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33O5PS2
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: -2217.53728334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4333 2.4124 0.7324 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6030 -165.1705 -188.5474 0.0890 23.7555 2.9998

JOB |

Energies

Energy Value Units
SCF Done: -2217.53709263 Eh
Zero-point correction 0.482120 Eh
Thermal correction to Energy 0.517961 Eh
Thermal correction to Enthalpy 0.518905 Eh
Thermal correction to Gibbs Free Energy 0.406863 Eh
Sum of electronic and zero-point Energies -2217.054973 Eh
Sum of electronic and thermal Energies -2217.019132 Eh
Sum of electronic and thermal Enthalpies -2217.018188 Eh
Sum of electronic and thermal Free Energies -2217.130230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 0.1888 -2.5354 2.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6275 -182.5264 -166.3688 20.0722 10.6477 -6.4932

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