GENERAL INFO

Title: 000065622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 2 N 4 O 4 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: -2571.05567680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8024 -3.4707 3.2971 6.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4225 -186.1748 -204.7291 -14.4696 9.4389 4.0793

JOB |

Energies

Energy Value Units
SCF Done: -2571.05566388 Eh
Zero-point correction 0.345885 Eh
Thermal correction to Energy 0.375439 Eh
Thermal correction to Enthalpy 0.376384 Eh
Thermal correction to Gibbs Free Energy 0.280325 Eh
Sum of electronic and zero-point Energies -2570.709779 Eh
Sum of electronic and thermal Energies -2570.680224 Eh
Sum of electronic and thermal Enthalpies -2570.679280 Eh
Sum of electronic and thermal Free Energies -2570.775339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9508 4.0619 -2.2304 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9482 -191.9596 -201.1505 16.1536 -4.1167 9.1197

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