GENERAL INFO

Title: 000156700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 1 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: -1243.05709725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 -2.0842 2.1380 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1959 -97.8511 -103.8095 0.7275 1.9411 -0.5546

JOB |

Energies

Energy Value Units
SCF Done: -1243.05708332 Eh
Zero-point correction 0.252408 Eh
Thermal correction to Energy 0.269471 Eh
Thermal correction to Enthalpy 0.270415 Eh
Thermal correction to Gibbs Free Energy 0.207500 Eh
Sum of electronic and zero-point Energies -1242.804675 Eh
Sum of electronic and thermal Energies -1242.787612 Eh
Sum of electronic and thermal Enthalpies -1242.786668 Eh
Sum of electronic and thermal Free Energies -1242.849584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7675 -1.8082 1.9832 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8191 -96.9144 -104.3591 -1.1558 1.3965 -0.6575

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