GENERAL INFO

Title: 000276188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClFN7O4S
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: -2455.08328703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5498 -7.2414 5.0928 12.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.1865 -211.2100 -210.0184 7.0543 -33.2753 -5.4457

JOB |

Energies

Energy Value Units
SCF Done: -2455.08324897 Eh
Zero-point correction 0.451204 Eh
Thermal correction to Energy 0.487556 Eh
Thermal correction to Enthalpy 0.488500 Eh
Thermal correction to Gibbs Free Energy 0.377561 Eh
Sum of electronic and zero-point Energies -2454.632045 Eh
Sum of electronic and thermal Energies -2454.595693 Eh
Sum of electronic and thermal Enthalpies -2454.594749 Eh
Sum of electronic and thermal Free Energies -2454.705688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2264 7.3198 5.4991 12.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.7819 -212.7960 -210.4488 7.0238 32.5138 3.4715

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