GENERAL INFO

Title: 000298822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O2PS
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: -1204.02739979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4845 0.0000 4.3784 7.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8285 -93.5292 -89.5974 0.0002 -12.8966 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1204.02740746 Eh
Zero-point correction 0.241082 Eh
Thermal correction to Energy 0.255480 Eh
Thermal correction to Enthalpy 0.256424 Eh
Thermal correction to Gibbs Free Energy 0.200943 Eh
Sum of electronic and zero-point Energies -1203.786325 Eh
Sum of electronic and thermal Energies -1203.771928 Eh
Sum of electronic and thermal Enthalpies -1203.770984 Eh
Sum of electronic and thermal Free Energies -1203.826464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7264 4.0568 -0.0011 7.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3940 -87.8685 -93.5296 10.2380 -0.0031 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License