GENERAL INFO

Title: 000255619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15F2NO2S
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: -1572.40479692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1635 -6.1118 1.4197 6.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3158 -153.4639 -157.1216 28.7935 -5.0287 -1.1806

JOB |

Energies

Energy Value Units
SCF Done: -1572.40477723 Eh
Zero-point correction 0.296401 Eh
Thermal correction to Energy 0.319840 Eh
Thermal correction to Enthalpy 0.320784 Eh
Thermal correction to Gibbs Free Energy 0.240322 Eh
Sum of electronic and zero-point Energies -1572.108377 Eh
Sum of electronic and thermal Energies -1572.084938 Eh
Sum of electronic and thermal Enthalpies -1572.083993 Eh
Sum of electronic and thermal Free Energies -1572.164455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 6.1994 1.2731 6.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8849 -155.5389 -157.2146 28.8646 4.2926 0.7745

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