GENERAL INFO

Title: 000281118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClFN6O3S
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: -2324.66581560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 5.4107 -1.5627 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7188 -227.6333 -211.6908 9.9380 -2.1035 -13.2447

JOB |

Energies

Energy Value Units
SCF Done: -2324.66573224 Eh
Zero-point correction 0.429978 Eh
Thermal correction to Energy 0.463153 Eh
Thermal correction to Enthalpy 0.464097 Eh
Thermal correction to Gibbs Free Energy 0.363928 Eh
Sum of electronic and zero-point Energies -2324.235754 Eh
Sum of electronic and thermal Energies -2324.202579 Eh
Sum of electronic and thermal Enthalpies -2324.201635 Eh
Sum of electronic and thermal Free Energies -2324.301804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 5.0596 2.3532 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9779 -232.5372 -207.9207 -4.2746 -6.0710 10.3061

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