GENERAL INFO

Title: 000270822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172472
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: -1372.96762010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2946 1.9133 -0.2066 11.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7144 -127.2178 -127.4816 -24.1728 1.1705 7.2249

JOB |

Energies

Energy Value Units
SCF Done: -1372.96759635 Eh
Zero-point correction 0.247796 Eh
Thermal correction to Energy 0.267886 Eh
Thermal correction to Enthalpy 0.268830 Eh
Thermal correction to Gibbs Free Energy 0.195209 Eh
Sum of electronic and zero-point Energies -1372.719801 Eh
Sum of electronic and thermal Energies -1372.699710 Eh
Sum of electronic and thermal Enthalpies -1372.698766 Eh
Sum of electronic and thermal Free Energies -1372.772387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2126 -2.3413 -0.2567 11.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3035 -131.1378 -123.4764 -21.3048 11.1802 -3.0893

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