GENERAL INFO

Title: 000171213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1282.69339245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0688 -2.4883 -0.6616 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2136 -114.0194 -141.0851 6.6972 1.3698 -2.1955

JOB |

Energies

Energy Value Units
SCF Done: -1282.69337865 Eh
Zero-point correction 0.253398 Eh
Thermal correction to Energy 0.269840 Eh
Thermal correction to Enthalpy 0.270784 Eh
Thermal correction to Gibbs Free Energy 0.209251 Eh
Sum of electronic and zero-point Energies -1282.439980 Eh
Sum of electronic and thermal Energies -1282.423539 Eh
Sum of electronic and thermal Enthalpies -1282.422594 Eh
Sum of electronic and thermal Free Energies -1282.484128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1184 2.4718 0.5584 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7251 -113.2872 -140.8458 -5.5352 -1.0254 -2.9381

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