GENERAL INFO

Title: 000281116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176128
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: -2195.40451441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9336 7.2027 -2.6098 8.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8124 -202.5358 -197.1801 -41.6745 -3.7002 -1.6821

JOB |

Energies

Energy Value Units
SCF Done: -2195.40444053 Eh
Zero-point correction 0.432953 Eh
Thermal correction to Energy 0.464058 Eh
Thermal correction to Enthalpy 0.465003 Eh
Thermal correction to Gibbs Free Energy 0.367515 Eh
Sum of electronic and zero-point Energies -2194.971488 Eh
Sum of electronic and thermal Energies -2194.940382 Eh
Sum of electronic and thermal Enthalpies -2194.939438 Eh
Sum of electronic and thermal Free Energies -2195.036925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6652 -7.7705 -0.5937 8.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2843 -195.2919 -199.0507 35.6506 20.1980 -2.4632

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