GENERAL INFO

Title: 000280856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176289
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: -1205.23668282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3063 0.2633 -1.1447 1.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7184 -83.9750 -95.3823 1.1815 -4.0699 6.8353

JOB |

Energies

Energy Value Units
SCF Done: -1205.23654622 Eh
Zero-point correction 0.261545 Eh
Thermal correction to Energy 0.279385 Eh
Thermal correction to Enthalpy 0.280329 Eh
Thermal correction to Gibbs Free Energy 0.212263 Eh
Sum of electronic and zero-point Energies -1204.975001 Eh
Sum of electronic and thermal Energies -1204.957162 Eh
Sum of electronic and thermal Enthalpies -1204.956217 Eh
Sum of electronic and thermal Free Energies -1205.024283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 0.0824 -1.1764 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4762 -81.8791 -98.1991 0.7435 2.9241 -5.1980

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