GENERAL INFO

Title: 000053120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 4 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: -1791.55899607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1759 -1.7696 2.2502 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4445 -113.7191 -124.6806 -13.3382 15.6546 -8.2704

JOB |

Energies

Energy Value Units
SCF Done: -1791.55891710 Eh
Zero-point correction 0.274669 Eh
Thermal correction to Energy 0.296523 Eh
Thermal correction to Enthalpy 0.297468 Eh
Thermal correction to Gibbs Free Energy 0.219819 Eh
Sum of electronic and zero-point Energies -1791.284248 Eh
Sum of electronic and thermal Energies -1791.262394 Eh
Sum of electronic and thermal Enthalpies -1791.261449 Eh
Sum of electronic and thermal Free Energies -1791.339098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 3.0554 1.1759 4.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6304 -115.8501 -124.3620 19.6948 2.3424 5.1797

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