GENERAL INFO

Title: 000155555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 3 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: -2035.90039757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0985 -3.4131 -1.4508 4.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9197 -108.6202 -126.0458 -12.0536 16.0115 -2.1362

JOB |

Energies

Energy Value Units
SCF Done: -2035.90037968 Eh
Zero-point correction 0.217131 Eh
Thermal correction to Energy 0.237706 Eh
Thermal correction to Enthalpy 0.238650 Eh
Thermal correction to Gibbs Free Energy 0.162259 Eh
Sum of electronic and zero-point Energies -2035.683249 Eh
Sum of electronic and thermal Energies -2035.662674 Eh
Sum of electronic and thermal Enthalpies -2035.661729 Eh
Sum of electronic and thermal Free Energies -2035.738121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 -2.1857 -3.5697 4.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3763 -115.7687 -116.9707 -17.8295 7.7420 8.5672

Report data Creative Commons License
This HTML file Creative Commons License