GENERAL INFO

Title: 000248099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N4S
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: -2271.65647560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 2.9829 0.6170 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1676 -172.0147 -178.1649 2.4795 -1.0216 6.0477

JOB |

Energies

Energy Value Units
SCF Done: -2271.65646803 Eh
Zero-point correction 0.354423 Eh
Thermal correction to Energy 0.380068 Eh
Thermal correction to Enthalpy 0.381012 Eh
Thermal correction to Gibbs Free Energy 0.293351 Eh
Sum of electronic and zero-point Energies -2271.302045 Eh
Sum of electronic and thermal Energies -2271.276400 Eh
Sum of electronic and thermal Enthalpies -2271.275456 Eh
Sum of electronic and thermal Free Energies -2271.363117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0276 -3.0139 -0.5908 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2153 -171.8314 -178.2887 -4.2191 0.7457 5.9892

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