GENERAL INFO

Title: 000179937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 5 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: -1774.31703804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3187 1.3451 1.0803 2.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7747 -144.1387 -146.8182 -2.6123 1.7618 7.0977

JOB |

Energies

Energy Value Units
SCF Done: -1774.31695916 Eh
Zero-point correction 0.346051 Eh
Thermal correction to Energy 0.371920 Eh
Thermal correction to Enthalpy 0.372864 Eh
Thermal correction to Gibbs Free Energy 0.287714 Eh
Sum of electronic and zero-point Energies -1773.970908 Eh
Sum of electronic and thermal Energies -1773.945039 Eh
Sum of electronic and thermal Enthalpies -1773.944095 Eh
Sum of electronic and thermal Free Energies -1774.029245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0882 -0.2862 0.5175 2.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0884 -150.3132 -150.9672 -8.5463 1.4993 -4.7927

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