GENERAL INFO

Title: 000068159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 1 N 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: -668.934938783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1225 2.7536 -1.8221 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2491 -40.5176 -43.5846 5.7348 4.3102 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -668.934952559 Eh
Zero-point correction 0.066426 Eh
Thermal correction to Energy 0.073363 Eh
Thermal correction to Enthalpy 0.074307 Eh
Thermal correction to Gibbs Free Energy 0.034112 Eh
Sum of electronic and zero-point Energies -668.868527 Eh
Sum of electronic and thermal Energies -668.861590 Eh
Sum of electronic and thermal Enthalpies -668.860645 Eh
Sum of electronic and thermal Free Energies -668.900840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -1.0073 2.8940 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1664 -42.6498 -40.9196 -4.8462 -5.2263 0.5488

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