GENERAL INFO

Title: 000279330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClFN5O4S
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: -2267.15937895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9224 0.6841 -4.4064 9.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5111 -189.2040 -192.2876 8.2254 8.0552 -9.5610

JOB |

Energies

Energy Value Units
SCF Done: -2267.15929723 Eh
Zero-point correction 0.384451 Eh
Thermal correction to Energy 0.415915 Eh
Thermal correction to Enthalpy 0.416859 Eh
Thermal correction to Gibbs Free Energy 0.315055 Eh
Sum of electronic and zero-point Energies -2266.774847 Eh
Sum of electronic and thermal Energies -2266.743382 Eh
Sum of electronic and thermal Enthalpies -2266.742438 Eh
Sum of electronic and thermal Free Energies -2266.844242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1439 0.9322 -3.9314 9.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.5520 -197.6168 -182.3332 -2.3531 0.3009 4.1928

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