GENERAL INFO

Title: 000092710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 5 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: -1311.69749624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8737 0.7839 -2.8225 3.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2114 -79.3462 -93.6735 -6.1454 -9.6841 5.1110

JOB |

Energies

Energy Value Units
SCF Done: -1311.69742417 Eh
Zero-point correction 0.166849 Eh
Thermal correction to Energy 0.183463 Eh
Thermal correction to Enthalpy 0.184407 Eh
Thermal correction to Gibbs Free Energy 0.120492 Eh
Sum of electronic and zero-point Energies -1311.530575 Eh
Sum of electronic and thermal Energies -1311.513961 Eh
Sum of electronic and thermal Enthalpies -1311.513017 Eh
Sum of electronic and thermal Free Energies -1311.576932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9434 0.0321 -2.8838 3.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6669 -82.4417 -93.6108 -2.5060 -8.5256 -0.1480

Report data Creative Commons License
This HTML file Creative Commons License