GENERAL INFO

Title: 000144825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 2 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: -1243.26050656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 -2.7527 -3.4522 4.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4127 -93.6233 -102.9144 -2.6028 0.8486 -7.4586

JOB |

Energies

Energy Value Units
SCF Done: -1243.26064169 Eh
Zero-point correction 0.266857 Eh
Thermal correction to Energy 0.285485 Eh
Thermal correction to Enthalpy 0.286430 Eh
Thermal correction to Gibbs Free Energy 0.216495 Eh
Sum of electronic and zero-point Energies -1242.993785 Eh
Sum of electronic and thermal Energies -1242.975156 Eh
Sum of electronic and thermal Enthalpies -1242.974212 Eh
Sum of electronic and thermal Free Energies -1243.044147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1355 2.7017 -3.5363 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4032 -92.6064 -103.7567 -0.3287 -2.5805 5.7587

Report data Creative Commons License
This HTML file Creative Commons License