GENERAL INFO

Title: 000001703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 O 4 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: -1527.17693247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 2.7518 0.8342 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7316 -119.0044 -121.5842 -6.6915 1.1386 -5.7697

JOB |

Energies

Energy Value Units
SCF Done: -1527.17691935 Eh
Zero-point correction 0.204718 Eh
Thermal correction to Energy 0.224088 Eh
Thermal correction to Enthalpy 0.225032 Eh
Thermal correction to Gibbs Free Energy 0.153803 Eh
Sum of electronic and zero-point Energies -1526.972201 Eh
Sum of electronic and thermal Energies -1526.952831 Eh
Sum of electronic and thermal Enthalpies -1526.951887 Eh
Sum of electronic and thermal Free Energies -1527.023116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7974 -2.7462 0.4316 3.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5893 -122.1153 -119.5140 -5.1615 0.2390 5.3140

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