GENERAL INFO

Title: 000175666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 1 N 3 O 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: -1357.77429729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5262 2.3716 -1.4833 3.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4494 -129.2184 -140.4527 -0.0379 -6.3991 -1.4910

JOB |

Energies

Energy Value Units
SCF Done: -1357.77428199 Eh
Zero-point correction 0.333281 Eh
Thermal correction to Energy 0.356078 Eh
Thermal correction to Enthalpy 0.357022 Eh
Thermal correction to Gibbs Free Energy 0.279230 Eh
Sum of electronic and zero-point Energies -1357.441001 Eh
Sum of electronic and thermal Energies -1357.418204 Eh
Sum of electronic and thermal Enthalpies -1357.417260 Eh
Sum of electronic and thermal Free Energies -1357.495052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7852 2.0552 -1.4928 3.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2231 -129.0013 -140.8225 2.3769 -6.8917 -1.4647

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