GENERAL INFO

Title: 000178627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 2 P 1 S 3
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: -2158.14622282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9224 0.6583 -0.2459 1.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4728 -126.8448 -157.1824 1.5666 3.2253 -9.4515

JOB |

Energies

Energy Value Units
SCF Done: -2158.14611251 Eh
Zero-point correction 0.373464 Eh
Thermal correction to Energy 0.400232 Eh
Thermal correction to Enthalpy 0.401176 Eh
Thermal correction to Gibbs Free Energy 0.310995 Eh
Sum of electronic and zero-point Energies -2157.772648 Eh
Sum of electronic and thermal Energies -2157.745880 Eh
Sum of electronic and thermal Enthalpies -2157.744936 Eh
Sum of electronic and thermal Free Energies -2157.835117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6983 -0.9165 -0.1251 1.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3959 -131.0935 -157.9591 -1.2653 8.8553 -0.1135

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