GENERAL INFO

Title: 000089585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -2146.54121760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8753 -0.2509 -0.2175 3.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6328 -115.4289 -138.7602 1.6508 14.6041 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -2146.54115819 Eh
Zero-point correction 0.182196 Eh
Thermal correction to Energy 0.202702 Eh
Thermal correction to Enthalpy 0.203646 Eh
Thermal correction to Gibbs Free Energy 0.128222 Eh
Sum of electronic and zero-point Energies -2146.358962 Eh
Sum of electronic and thermal Energies -2146.338456 Eh
Sum of electronic and thermal Enthalpies -2146.337512 Eh
Sum of electronic and thermal Free Energies -2146.412937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8466 -0.3600 -0.4549 3.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0015 -116.4101 -135.4039 4.8946 17.2130 -4.2581

Report data Creative Commons License
This HTML file Creative Commons License