GENERAL INFO

Title: 000273200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15FN2O5S
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: -1600.47450809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2601 8.1793 1.3746 8.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7905 -183.4819 -151.6383 -0.7768 -8.2982 -5.1193

JOB |

Energies

Energy Value Units
SCF Done: -1600.47446645 Eh
Zero-point correction 0.288534 Eh
Thermal correction to Energy 0.312557 Eh
Thermal correction to Enthalpy 0.313501 Eh
Thermal correction to Gibbs Free Energy 0.226523 Eh
Sum of electronic and zero-point Energies -1600.185932 Eh
Sum of electronic and thermal Energies -1600.161909 Eh
Sum of electronic and thermal Enthalpies -1600.160965 Eh
Sum of electronic and thermal Free Energies -1600.247943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5701 8.2010 0.1763 8.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0124 -181.3567 -151.8745 -5.4513 -10.8012 -1.3524

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