GENERAL INFO

Title: 000270837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172462
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: -1600.47608403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2581 4.2742 2.5752 8.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7201 -168.2380 -152.4330 -20.1855 7.2924 -2.9718

JOB |

Energies

Energy Value Units
SCF Done: -1600.47606370 Eh
Zero-point correction 0.288746 Eh
Thermal correction to Energy 0.311758 Eh
Thermal correction to Enthalpy 0.312702 Eh
Thermal correction to Gibbs Free Energy 0.231732 Eh
Sum of electronic and zero-point Energies -1600.187317 Eh
Sum of electronic and thermal Energies -1600.164306 Eh
Sum of electronic and thermal Enthalpies -1600.163362 Eh
Sum of electronic and thermal Free Energies -1600.244331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3896 4.3724 -2.0286 8.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2343 -168.4910 -151.7671 22.9618 4.6683 2.4009

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