GENERAL INFO

Title: 000077714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 5 P 2 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: -2246.52886675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0311 0.0004 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2065 -148.3960 -163.0137 -0.0039 -14.7593 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2246.52882444 Eh
Zero-point correction 0.301613 Eh
Thermal correction to Energy 0.324778 Eh
Thermal correction to Enthalpy 0.325722 Eh
Thermal correction to Gibbs Free Energy 0.249093 Eh
Sum of electronic and zero-point Energies -2246.227211 Eh
Sum of electronic and thermal Energies -2246.204047 Eh
Sum of electronic and thermal Enthalpies -2246.203102 Eh
Sum of electronic and thermal Free Energies -2246.279731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 1.0311 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4902 -162.7315 -149.1303 -15.2652 -0.0001 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License