GENERAL INFO

Title: 000155666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1870.08742571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9865 -0.6551 0.9367 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7678 -117.7985 -143.3018 5.0795 7.9365 -2.6441

JOB |

Energies

Energy Value Units
SCF Done: -1870.08718131 Eh
Zero-point correction 0.331121 Eh
Thermal correction to Energy 0.355946 Eh
Thermal correction to Enthalpy 0.356890 Eh
Thermal correction to Gibbs Free Energy 0.271677 Eh
Sum of electronic and zero-point Energies -1869.756061 Eh
Sum of electronic and thermal Energies -1869.731235 Eh
Sum of electronic and thermal Enthalpies -1869.730291 Eh
Sum of electronic and thermal Free Energies -1869.815504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0658 0.4392 0.7943 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2241 -118.8897 -141.3447 6.2012 -7.7991 4.7271

Report data Creative Commons License
This HTML file Creative Commons License