GENERAL INFO

Title: 000030555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 F 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: -735.889570919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7864 -0.2192 1.2501 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7471 -37.0811 -33.8694 -0.5497 3.1481 -0.5809

JOB |

Energies

Energy Value Units
SCF Done: -735.889588445 Eh
Zero-point correction 0.020709 Eh
Thermal correction to Energy 0.026116 Eh
Thermal correction to Enthalpy 0.027060 Eh
Thermal correction to Gibbs Free Energy -0.008433 Eh
Sum of electronic and zero-point Energies -735.868879 Eh
Sum of electronic and thermal Energies -735.863473 Eh
Sum of electronic and thermal Enthalpies -735.862529 Eh
Sum of electronic and thermal Free Energies -735.898022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 -1.2413 -0.0008 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6881 -33.9030 -37.1829 -2.7947 -0.0004 0.0016

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