GENERAL INFO

Title: 000017241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 4 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: -2151.34523273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 1.6563 -0.5370 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4921 -119.6474 -138.6125 -16.9379 23.6430 -2.0751

JOB |

Energies

Energy Value Units
SCF Done: -2151.34511230 Eh
Zero-point correction 0.270562 Eh
Thermal correction to Energy 0.294130 Eh
Thermal correction to Enthalpy 0.295074 Eh
Thermal correction to Gibbs Free Energy 0.213408 Eh
Sum of electronic and zero-point Energies -2151.074550 Eh
Sum of electronic and thermal Energies -2151.050982 Eh
Sum of electronic and thermal Enthalpies -2151.050038 Eh
Sum of electronic and thermal Free Energies -2151.131704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3865 1.2486 -0.8419 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0470 -127.6582 -132.6327 -14.1024 26.7413 2.0610

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