GENERAL INFO

Title: 000018680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13392
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: -1760.21508527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3515 2.8963 -1.7171 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7481 -138.9430 -134.2504 -0.2395 1.7051 7.9633

JOB |

Energies

Energy Value Units
SCF Done: -1760.21507929 Eh
Zero-point correction 0.373181 Eh
Thermal correction to Energy 0.398183 Eh
Thermal correction to Enthalpy 0.399127 Eh
Thermal correction to Gibbs Free Energy 0.312891 Eh
Sum of electronic and zero-point Energies -1759.841899 Eh
Sum of electronic and thermal Energies -1759.816896 Eh
Sum of electronic and thermal Enthalpies -1759.815952 Eh
Sum of electronic and thermal Free Energies -1759.902189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 -2.8751 1.7546 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7835 -136.5042 -134.6883 0.1730 -1.7918 7.5327

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