GENERAL INFO

Title: 000292125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20F3NS2
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: -1694.64719901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6202 -0.4024 -0.6424 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8338 -142.2627 -128.6994 0.6654 -6.8605 -0.4295

JOB |

Energies

Energy Value Units
SCF Done: -1694.64711518 Eh
Zero-point correction 0.311421 Eh
Thermal correction to Energy 0.333817 Eh
Thermal correction to Enthalpy 0.334761 Eh
Thermal correction to Gibbs Free Energy 0.257534 Eh
Sum of electronic and zero-point Energies -1694.335694 Eh
Sum of electronic and thermal Energies -1694.313299 Eh
Sum of electronic and thermal Enthalpies -1694.312354 Eh
Sum of electronic and thermal Free Energies -1694.389581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5566 -0.9704 -0.5900 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8999 -142.0602 -128.8324 0.3650 -6.7950 0.5492

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