GENERAL INFO

Title: 000275905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClFN5O2S
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: -2116.90150367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5496 2.7707 1.1507 7.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8290 -185.4639 -177.8233 -0.7657 12.0850 2.2064

JOB |

Energies

Energy Value Units
SCF Done: -2116.90149063 Eh
Zero-point correction 0.376820 Eh
Thermal correction to Energy 0.406182 Eh
Thermal correction to Enthalpy 0.407126 Eh
Thermal correction to Gibbs Free Energy 0.312327 Eh
Sum of electronic and zero-point Energies -2116.524671 Eh
Sum of electronic and thermal Energies -2116.495309 Eh
Sum of electronic and thermal Enthalpies -2116.494364 Eh
Sum of electronic and thermal Free Energies -2116.589163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5639 1.5596 2.5252 7.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3441 -176.4771 -185.7036 -8.6221 4.0304 1.0703

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