GENERAL INFO

Title: 000177705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1760.21536852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 3.0820 -1.1887 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2598 -142.2516 -133.0201 0.2488 2.6032 8.4856

JOB |

Energies

Energy Value Units
SCF Done: -1760.21534125 Eh
Zero-point correction 0.372426 Eh
Thermal correction to Energy 0.397197 Eh
Thermal correction to Enthalpy 0.398141 Eh
Thermal correction to Gibbs Free Energy 0.313151 Eh
Sum of electronic and zero-point Energies -1759.842915 Eh
Sum of electronic and thermal Energies -1759.818144 Eh
Sum of electronic and thermal Enthalpies -1759.817200 Eh
Sum of electronic and thermal Free Energies -1759.902190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 3.1178 1.0872 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4601 -140.3180 -132.4712 0.4785 3.1772 -7.9531

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