GENERAL INFO

Title: 000125693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 O 6 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: -1923.05119737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3561 1.9430 -4.8250 7.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7075 -164.1029 -173.0483 -3.3722 10.2497 10.2307

JOB |

Energies

Energy Value Units
SCF Done: -1923.05119259 Eh
Zero-point correction 0.316104 Eh
Thermal correction to Energy 0.343172 Eh
Thermal correction to Enthalpy 0.344116 Eh
Thermal correction to Gibbs Free Energy 0.248335 Eh
Sum of electronic and zero-point Energies -1922.735088 Eh
Sum of electronic and thermal Energies -1922.708021 Eh
Sum of electronic and thermal Enthalpies -1922.707076 Eh
Sum of electronic and thermal Free Energies -1922.802858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3936 2.5061 -4.5132 7.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7010 -164.9977 -170.2298 -5.6567 9.4649 9.7236

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