GENERAL INFO

Title: 000279829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClN3O7S
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: -2246.23828939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9971 3.0391 -2.8212 5.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3996 -191.9865 -198.6085 21.7979 -8.3754 11.2587

JOB |

Energies

Energy Value Units
SCF Done: -2246.23824890 Eh
Zero-point correction 0.391037 Eh
Thermal correction to Energy 0.422854 Eh
Thermal correction to Enthalpy 0.423798 Eh
Thermal correction to Gibbs Free Energy 0.320129 Eh
Sum of electronic and zero-point Energies -2245.847212 Eh
Sum of electronic and thermal Energies -2245.815395 Eh
Sum of electronic and thermal Enthalpies -2245.814451 Eh
Sum of electronic and thermal Free Energies -2245.918120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4900 -2.4454 2.8296 5.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9759 -199.3618 -199.0080 -21.0803 6.5386 12.9596

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