GENERAL INFO

Title: 000219108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN3O5S
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: -2094.54304227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5066 0.7089 -1.0330 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1969 -136.8430 -176.5772 -20.5294 23.3612 2.3249

JOB |

Energies

Energy Value Units
SCF Done: -2094.54289595 Eh
Zero-point correction 0.358478 Eh
Thermal correction to Energy 0.387720 Eh
Thermal correction to Enthalpy 0.388664 Eh
Thermal correction to Gibbs Free Energy 0.295142 Eh
Sum of electronic and zero-point Energies -2094.184418 Eh
Sum of electronic and thermal Energies -2094.155176 Eh
Sum of electronic and thermal Enthalpies -2094.154232 Eh
Sum of electronic and thermal Free Energies -2094.247754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3198 -0.6136 1.5702 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5305 -140.7905 -181.6030 19.2136 -32.1525 -4.4343

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