GENERAL INFO

Title: 000051673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1830.81231439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5451 0.4042 1.0710 1.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7340 -123.4049 -128.7570 5.4449 -0.1240 -5.7340

JOB |

Energies

Energy Value Units
SCF Done: -1830.81237170 Eh
Zero-point correction 0.303640 Eh
Thermal correction to Energy 0.327444 Eh
Thermal correction to Enthalpy 0.328388 Eh
Thermal correction to Gibbs Free Energy 0.245253 Eh
Sum of electronic and zero-point Energies -1830.508732 Eh
Sum of electronic and thermal Energies -1830.484928 Eh
Sum of electronic and thermal Enthalpies -1830.483983 Eh
Sum of electronic and thermal Free Energies -1830.567119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 0.4098 0.8178 1.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9569 -125.3527 -122.3174 -9.8418 -1.6603 -2.6071

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