GENERAL INFO

Title: 000219001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O3PS
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: -1279.17656262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0268 -0.3602 -2.6316 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5707 -87.4211 -105.8196 0.1152 -5.7436 1.1225

JOB |

Energies

Energy Value Units
SCF Done: -1279.17642821 Eh
Zero-point correction 0.245625 Eh
Thermal correction to Energy 0.261563 Eh
Thermal correction to Enthalpy 0.262507 Eh
Thermal correction to Gibbs Free Energy 0.201026 Eh
Sum of electronic and zero-point Energies -1278.930803 Eh
Sum of electronic and thermal Energies -1278.914866 Eh
Sum of electronic and thermal Enthalpies -1278.913921 Eh
Sum of electronic and thermal Free Energies -1278.975402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1439 -0.1611 -2.6039 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5723 -88.5179 -102.9755 2.0326 5.6633 -4.0043

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