GENERAL INFO

Title: 000026570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1943.78554486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7674 0.8660 -1.2128 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7790 -118.2574 -149.7610 -4.1936 -0.1250 0.4982

JOB |

Energies

Energy Value Units
SCF Done: -1943.78540890 Eh
Zero-point correction 0.299524 Eh
Thermal correction to Energy 0.324310 Eh
Thermal correction to Enthalpy 0.325254 Eh
Thermal correction to Gibbs Free Energy 0.239486 Eh
Sum of electronic and zero-point Energies -1943.485885 Eh
Sum of electronic and thermal Energies -1943.461099 Eh
Sum of electronic and thermal Enthalpies -1943.460154 Eh
Sum of electronic and thermal Free Energies -1943.545923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 0.1137 1.1208 1.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0579 -117.8338 -149.5573 -4.0928 2.2794 -0.0220

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