GENERAL INFO

Title: 000295919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O3S
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: -1373.07644635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -1.6592 -0.6755 2.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2843 -140.5675 -126.0707 -2.8059 -0.7019 1.0534

JOB |

Energies

Energy Value Units
SCF Done: -1373.07650168 Eh
Zero-point correction 0.246043 Eh
Thermal correction to Energy 0.266588 Eh
Thermal correction to Enthalpy 0.267532 Eh
Thermal correction to Gibbs Free Energy 0.193455 Eh
Sum of electronic and zero-point Energies -1372.830458 Eh
Sum of electronic and thermal Energies -1372.809914 Eh
Sum of electronic and thermal Enthalpies -1372.808970 Eh
Sum of electronic and thermal Free Energies -1372.883046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9130 -1.9166 -0.7670 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1729 -139.2087 -126.2549 3.6140 1.3630 1.5367

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