GENERAL INFO

Title: /BDE 54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446044
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H10F7NS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1537.46191522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8448 -1.9296 2.3251 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6373 -116.2023 -136.2510 4.1467 -6.3100 15.8558

JOB |

Energies

Energy Value Units
SCF Done: -1537.46191522 Eh
Zero-point correction 0.203153 Eh
Thermal correction to Energy 0.219665 Eh
Thermal correction to Enthalpy 0.220609 Eh
Thermal correction to Gibbs Free Energy 0.156671 Eh
Sum of electronic and zero-point Energies -1537.258762 Eh
Sum of electronic and thermal Energies -1537.242250 Eh
Sum of electronic and thermal Enthalpies -1537.241306 Eh
Sum of electronic and thermal Free Energies -1537.305245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8448 -1.9296 2.3251 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6373 -116.2023 -136.2510 4.1467 -6.3100 15.8558

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