GENERAL INFO

Title: 000298845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19O2PS
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: -1205.24544454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5131 -0.0736 2.1915 2.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7034 -84.4309 -100.4967 0.0123 -1.3987 0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1205.24552847 Eh
Zero-point correction 0.261048 Eh
Thermal correction to Energy 0.278938 Eh
Thermal correction to Enthalpy 0.279883 Eh
Thermal correction to Gibbs Free Energy 0.212856 Eh
Sum of electronic and zero-point Energies -1204.984481 Eh
Sum of electronic and thermal Energies -1204.966590 Eh
Sum of electronic and thermal Enthalpies -1204.965646 Eh
Sum of electronic and thermal Free Energies -1205.032673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -0.1150 -2.2482 2.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4102 -79.9003 -99.9575 0.0191 -0.0189 2.0403

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