GENERAL INFO

Title: 000167139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 3 P 1 S 1
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: -1358.88213507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4257 0.2973 -3.4274 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4353 -102.5639 -117.3156 1.8223 -7.7138 2.0471

JOB |

Energies

Energy Value Units
SCF Done: -1358.88195613 Eh
Zero-point correction 0.320797 Eh
Thermal correction to Energy 0.340996 Eh
Thermal correction to Enthalpy 0.341940 Eh
Thermal correction to Gibbs Free Energy 0.268569 Eh
Sum of electronic and zero-point Energies -1358.561159 Eh
Sum of electronic and thermal Energies -1358.540960 Eh
Sum of electronic and thermal Enthalpies -1358.540016 Eh
Sum of electronic and thermal Free Energies -1358.613387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4276 0.0965 -3.4395 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2000 -102.3456 -117.1467 0.6420 7.2164 -0.8534

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