GENERAL INFO

Title: 000158712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1356.40192815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 -2.0838 -2.4793 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4051 -106.1500 -114.7051 -3.6926 -0.1983 2.2014

JOB |

Energies

Energy Value Units
SCF Done: -1356.40191501 Eh
Zero-point correction 0.274256 Eh
Thermal correction to Energy 0.295730 Eh
Thermal correction to Enthalpy 0.296674 Eh
Thermal correction to Gibbs Free Energy 0.218454 Eh
Sum of electronic and zero-point Energies -1356.127659 Eh
Sum of electronic and thermal Energies -1356.106185 Eh
Sum of electronic and thermal Enthalpies -1356.105241 Eh
Sum of electronic and thermal Free Energies -1356.183461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 2.0698 -2.4918 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1601 -105.7438 -114.2823 -5.2291 0.5145 -2.3952

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