GENERAL INFO

Title: 000076487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 4 P 1 S 1
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: -1468.47466346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6481 2.2791 -3.8949 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5907 -105.0275 -120.4265 -8.9717 -9.4862 2.1123

JOB |

Energies

Energy Value Units
SCF Done: -1468.47459091 Eh
Zero-point correction 0.263428 Eh
Thermal correction to Energy 0.284462 Eh
Thermal correction to Enthalpy 0.285406 Eh
Thermal correction to Gibbs Free Energy 0.208326 Eh
Sum of electronic and zero-point Energies -1468.211163 Eh
Sum of electronic and thermal Energies -1468.190129 Eh
Sum of electronic and thermal Enthalpies -1468.189185 Eh
Sum of electronic and thermal Free Energies -1468.266265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 2.6591 -3.7628 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6263 -107.2098 -120.1141 -8.7672 -10.4081 2.9590

Report data Creative Commons License
This HTML file Creative Commons License