GENERAL INFO

Title: 000232695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29O4PS2
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: -2025.88347948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8392 -1.3032 -0.4297 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2890 -160.1085 -162.3067 7.5989 9.7990 -3.8582

JOB |

Energies

Energy Value Units
SCF Done: -2025.88334646 Eh
Zero-point correction 0.424574 Eh
Thermal correction to Energy 0.452794 Eh
Thermal correction to Enthalpy 0.453738 Eh
Thermal correction to Gibbs Free Energy 0.361181 Eh
Sum of electronic and zero-point Energies -2025.458772 Eh
Sum of electronic and thermal Energies -2025.430552 Eh
Sum of electronic and thermal Enthalpies -2025.429608 Eh
Sum of electronic and thermal Free Energies -2025.522166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 1.4170 -1.2153 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8286 -155.6839 -167.0595 -6.1433 -12.6927 3.4177

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