GENERAL INFO

Title: 000198444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 O 4 P 1 S 3
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: -2228.80462292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -0.4109 1.6662 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3492 -135.8399 -151.0410 -10.0813 6.5315 9.6732

JOB |

Energies

Energy Value Units
SCF Done: -2228.80428009 Eh
Zero-point correction 0.306133 Eh
Thermal correction to Energy 0.330871 Eh
Thermal correction to Enthalpy 0.331815 Eh
Thermal correction to Gibbs Free Energy 0.246413 Eh
Sum of electronic and zero-point Energies -2228.498147 Eh
Sum of electronic and thermal Energies -2228.473409 Eh
Sum of electronic and thermal Enthalpies -2228.472465 Eh
Sum of electronic and thermal Free Energies -2228.557867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 -0.1838 1.4201 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5880 -131.6630 -145.0680 -12.5385 13.5147 4.3155

Report data Creative Commons License
This HTML file Creative Commons License