GENERAL INFO

Title: 000270836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172463
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: -1847.08574432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9989 -2.9156 1.1657 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5221 -162.4721 -150.5384 7.5149 18.2162 -15.0581

JOB |

Energies

Energy Value Units
SCF Done: -1847.08567246 Eh
Zero-point correction 0.271544 Eh
Thermal correction to Energy 0.295246 Eh
Thermal correction to Enthalpy 0.296190 Eh
Thermal correction to Gibbs Free Energy 0.217499 Eh
Sum of electronic and zero-point Energies -1846.814128 Eh
Sum of electronic and thermal Energies -1846.790427 Eh
Sum of electronic and thermal Enthalpies -1846.789483 Eh
Sum of electronic and thermal Free Energies -1846.868174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7717 3.3353 0.2146 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2071 -153.9779 -148.2650 -6.7527 -17.5352 -13.6514

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