GENERAL INFO

Title: 000055372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 O 2 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: -1435.94877508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4987 -2.2335 -4.6317 6.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1584 -119.9654 -129.9482 5.9420 -3.1632 -1.7156

JOB |

Energies

Energy Value Units
SCF Done: -1435.94871964 Eh
Zero-point correction 0.342187 Eh
Thermal correction to Energy 0.364041 Eh
Thermal correction to Enthalpy 0.364986 Eh
Thermal correction to Gibbs Free Energy 0.289605 Eh
Sum of electronic and zero-point Energies -1435.606533 Eh
Sum of electronic and thermal Energies -1435.584678 Eh
Sum of electronic and thermal Enthalpies -1435.583734 Eh
Sum of electronic and thermal Free Energies -1435.659115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 1.6517 -4.3467 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2115 -117.2194 -129.5193 5.6910 2.7032 1.8343

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