GENERAL INFO

Title: 000209697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1398.13536283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1489 0.2992 0.7579 0.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2298 -104.4780 -125.0684 -1.1921 -1.7864 0.7849

JOB |

Energies

Energy Value Units
SCF Done: -1398.13535882 Eh
Zero-point correction 0.349329 Eh
Thermal correction to Energy 0.372376 Eh
Thermal correction to Enthalpy 0.373320 Eh
Thermal correction to Gibbs Free Energy 0.292820 Eh
Sum of electronic and zero-point Energies -1397.786030 Eh
Sum of electronic and thermal Energies -1397.762983 Eh
Sum of electronic and thermal Enthalpies -1397.762039 Eh
Sum of electronic and thermal Free Energies -1397.842539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 0.2929 -0.7575 0.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2470 -104.5055 -124.8792 1.1161 -2.0251 -0.9763

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