GENERAL INFO

Title: 000067791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 F 1 O 3 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: -802.083843845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4639 0.8140 0.2466 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6613 -52.5337 -50.8190 -1.0778 0.4682 -0.5829

JOB |

Energies

Energy Value Units
SCF Done: -802.083830349 Eh
Zero-point correction 0.077124 Eh
Thermal correction to Energy 0.086120 Eh
Thermal correction to Enthalpy 0.087065 Eh
Thermal correction to Gibbs Free Energy 0.042311 Eh
Sum of electronic and zero-point Energies -802.006707 Eh
Sum of electronic and thermal Energies -801.997710 Eh
Sum of electronic and thermal Enthalpies -801.996766 Eh
Sum of electronic and thermal Free Energies -802.041519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4640 -0.6359 0.5637 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6313 -51.9641 -51.3975 -1.1680 0.1416 0.9837

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