GENERAL INFO

Title: 000020805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 O 4 P 1 S 2
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: -2082.19791216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4194 2.2144 -4.7899 5.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8139 -139.7621 -158.3431 -3.1695 2.3791 12.1640

JOB |

Energies

Energy Value Units
SCF Done: -2082.19790388 Eh
Zero-point correction 0.320904 Eh
Thermal correction to Energy 0.347439 Eh
Thermal correction to Enthalpy 0.348383 Eh
Thermal correction to Gibbs Free Energy 0.258525 Eh
Sum of electronic and zero-point Energies -2081.877000 Eh
Sum of electronic and thermal Energies -2081.850465 Eh
Sum of electronic and thermal Enthalpies -2081.849521 Eh
Sum of electronic and thermal Free Energies -2081.939379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7828 1.7980 4.7668 5.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2849 -137.7436 -157.4631 2.1760 1.5538 -9.8924

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