GENERAL INFO

Title: 000193289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 4 O 8 S 1
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: -2298.05628993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1600 -1.0367 2.3218 4.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0181 -183.2941 -179.9742 -3.1275 -3.5917 -19.4453

JOB |

Energies

Energy Value Units
SCF Done: -2298.05625926 Eh
Zero-point correction 0.353825 Eh
Thermal correction to Energy 0.385555 Eh
Thermal correction to Enthalpy 0.386499 Eh
Thermal correction to Gibbs Free Energy 0.284111 Eh
Sum of electronic and zero-point Energies -2297.702434 Eh
Sum of electronic and thermal Energies -2297.670704 Eh
Sum of electronic and thermal Enthalpies -2297.669760 Eh
Sum of electronic and thermal Free Energies -2297.772149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2345 -0.0950 -3.3843 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8568 -200.3320 -171.1242 -0.7285 20.8025 -0.0604

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