GENERAL INFO

Title: 000291542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15Cl3N2O4S2
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: -3317.52158861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6649 8.5020 -0.2237 8.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3064 -232.3146 -211.9601 -3.9037 -2.2403 -3.8584

JOB |

Energies

Energy Value Units
SCF Done: -3317.52157999 Eh
Zero-point correction 0.300328 Eh
Thermal correction to Energy 0.330540 Eh
Thermal correction to Enthalpy 0.331485 Eh
Thermal correction to Gibbs Free Energy 0.235462 Eh
Sum of electronic and zero-point Energies -3317.221252 Eh
Sum of electronic and thermal Energies -3317.191040 Eh
Sum of electronic and thermal Enthalpies -3317.190095 Eh
Sum of electronic and thermal Free Energies -3317.286118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4457 8.4749 0.8696 8.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8745 -234.0184 -211.1784 7.0328 -4.6211 1.8727

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