GENERAL INFO

Title: 000019395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2170.41955447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 5.6467 5.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5520 -111.8007 -146.9810 9.4273 0.0001 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -2170.41949778 Eh
Zero-point correction 0.286478 Eh
Thermal correction to Energy 0.311790 Eh
Thermal correction to Enthalpy 0.312734 Eh
Thermal correction to Gibbs Free Energy 0.225611 Eh
Sum of electronic and zero-point Energies -2170.133020 Eh
Sum of electronic and thermal Energies -2170.107708 Eh
Sum of electronic and thermal Enthalpies -2170.106763 Eh
Sum of electronic and thermal Free Energies -2170.193887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 5.6459 5.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5335 -121.8221 -144.2408 -12.5040 -0.0013 0.0005

Report data Creative Commons License
This HTML file Creative Commons License