GENERAL INFO

Title: 000279320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClFN5O2S
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: -2195.39300321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4715 9.1172 4.0637 10.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2397 -189.9224 -193.3824 9.8108 21.5085 -5.8823

JOB |

Energies

Energy Value Units
SCF Done: -2195.39298694 Eh
Zero-point correction 0.432613 Eh
Thermal correction to Energy 0.464551 Eh
Thermal correction to Enthalpy 0.465496 Eh
Thermal correction to Gibbs Free Energy 0.366278 Eh
Sum of electronic and zero-point Energies -2194.960374 Eh
Sum of electronic and thermal Energies -2194.928435 Eh
Sum of electronic and thermal Enthalpies -2194.927491 Eh
Sum of electronic and thermal Free Energies -2195.026709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7225 9.3140 -3.4750 10.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4552 -187.9916 -191.1792 -7.9839 19.7355 4.2129

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