GENERAL INFO

Title: 000257011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N3S
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: -2254.43393677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 -0.8163 -0.1049 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1966 -188.8780 -167.6828 -0.0227 3.1660 -1.8742

JOB |

Energies

Energy Value Units
SCF Done: -2254.43390195 Eh
Zero-point correction 0.344029 Eh
Thermal correction to Energy 0.368750 Eh
Thermal correction to Enthalpy 0.369694 Eh
Thermal correction to Gibbs Free Energy 0.283518 Eh
Sum of electronic and zero-point Energies -2254.089873 Eh
Sum of electronic and thermal Energies -2254.065152 Eh
Sum of electronic and thermal Enthalpies -2254.064208 Eh
Sum of electronic and thermal Free Energies -2254.150384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1840 -0.7267 -0.3597 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2471 -185.6677 -170.9136 -0.4664 3.2725 -7.7711

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