GENERAL INFO

Title: 000216084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20F3NOS
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: -1600.17049119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2271 1.3619 1.8177 7.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1939 -145.1984 -166.6884 3.1974 -7.8439 0.5107

JOB |

Energies

Energy Value Units
SCF Done: -1600.17051152 Eh
Zero-point correction 0.357171 Eh
Thermal correction to Energy 0.379281 Eh
Thermal correction to Enthalpy 0.380225 Eh
Thermal correction to Gibbs Free Energy 0.303791 Eh
Sum of electronic and zero-point Energies -1599.813340 Eh
Sum of electronic and thermal Energies -1599.791231 Eh
Sum of electronic and thermal Enthalpies -1599.790286 Eh
Sum of electronic and thermal Free Energies -1599.866721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2361 1.2586 1.8561 7.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9332 -145.3142 -166.6623 3.6119 -7.5436 0.1327

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