GENERAL INFO

Title: 000275313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClFN6O5S2
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: -2795.40156079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4744 -5.8780 -1.5647 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4255 -211.6624 -214.7757 -5.0857 -2.8221 -25.4485

JOB |

Energies

Energy Value Units
SCF Done: -2795.40160822 Eh
Zero-point correction 0.402762 Eh
Thermal correction to Energy 0.438505 Eh
Thermal correction to Enthalpy 0.439449 Eh
Thermal correction to Gibbs Free Energy 0.333189 Eh
Sum of electronic and zero-point Energies -2794.998846 Eh
Sum of electronic and thermal Energies -2794.963103 Eh
Sum of electronic and thermal Enthalpies -2794.962159 Eh
Sum of electronic and thermal Free Energies -2795.068419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 -6.1267 0.8328 6.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6557 -217.8786 -208.6381 4.8391 -4.3121 25.2725

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