GENERAL INFO

Title: 000273202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15FN2O4S2
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: -1847.08533898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8373 -3.2059 -4.7784 7.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7069 -169.8990 -137.6935 -0.0486 -11.3398 2.1859

JOB |

Energies

Energy Value Units
SCF Done: -1847.08532511 Eh
Zero-point correction 0.271377 Eh
Thermal correction to Energy 0.295184 Eh
Thermal correction to Enthalpy 0.296128 Eh
Thermal correction to Gibbs Free Energy 0.216667 Eh
Sum of electronic and zero-point Energies -1846.813948 Eh
Sum of electronic and thermal Energies -1846.790141 Eh
Sum of electronic and thermal Enthalpies -1846.789197 Eh
Sum of electronic and thermal Free Energies -1846.868659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8151 4.4393 5.7888 7.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8959 -162.8241 -140.9948 -8.9886 10.3029 -7.7380

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