GENERAL INFO

Title: 000290123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N4O7S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2798.90861451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8048 4.5058 1.8091 7.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7052 -214.1873 -217.5378 9.1753 -1.4055 -9.3668

JOB |

Energies

Energy Value Units
SCF Done: -2798.90859288 Eh
Zero-point correction 0.400786 Eh
Thermal correction to Energy 0.435901 Eh
Thermal correction to Enthalpy 0.436845 Eh
Thermal correction to Gibbs Free Energy 0.326260 Eh
Sum of electronic and zero-point Energies -2798.507807 Eh
Sum of electronic and thermal Energies -2798.472692 Eh
Sum of electronic and thermal Enthalpies -2798.471748 Eh
Sum of electronic and thermal Free Energies -2798.582333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9639 2.8628 -0.7662 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4589 -222.9475 -204.3735 5.7251 -5.5548 -3.1017

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