GENERAL INFO

Title: 000248295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClN5O2S
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: -1979.78627739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1902 1.9548 1.5391 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3395 -175.9255 -178.0003 -11.1427 10.8771 9.5198

JOB |

Energies

Energy Value Units
SCF Done: -1979.78623410 Eh
Zero-point correction 0.382874 Eh
Thermal correction to Energy 0.408276 Eh
Thermal correction to Enthalpy 0.409220 Eh
Thermal correction to Gibbs Free Energy 0.324783 Eh
Sum of electronic and zero-point Energies -1979.403360 Eh
Sum of electronic and thermal Energies -1979.377958 Eh
Sum of electronic and thermal Enthalpies -1979.377014 Eh
Sum of electronic and thermal Free Energies -1979.461451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3425 -0.8504 -2.1130 4.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7982 -185.7397 -169.0565 10.3233 -6.2426 6.2587

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