GENERAL INFO

Title: 000189738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 3 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: -1624.07798311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1504 -0.0336 -1.0034 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6349 -134.0748 -139.7029 -9.6940 -1.0823 -0.2173

JOB |

Energies

Energy Value Units
SCF Done: -1624.07793095 Eh
Zero-point correction 0.337720 Eh
Thermal correction to Energy 0.361839 Eh
Thermal correction to Enthalpy 0.362783 Eh
Thermal correction to Gibbs Free Energy 0.278658 Eh
Sum of electronic and zero-point Energies -1623.740211 Eh
Sum of electronic and thermal Energies -1623.716092 Eh
Sum of electronic and thermal Enthalpies -1623.715148 Eh
Sum of electronic and thermal Free Energies -1623.799273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9289 -0.9458 1.0100 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7916 -139.6943 -139.4012 5.3502 0.9021 0.4975

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