GENERAL INFO

Title: 000001783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 N 4 O 2 S 1
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: -2460.04412028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 3.0614 1.1928 3.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5568 -185.6913 -188.9344 -17.7561 -8.0164 13.4723

JOB |

Energies

Energy Value Units
SCF Done: -2460.04407007 Eh
Zero-point correction 0.367462 Eh
Thermal correction to Energy 0.396483 Eh
Thermal correction to Enthalpy 0.397428 Eh
Thermal correction to Gibbs Free Energy 0.300989 Eh
Sum of electronic and zero-point Energies -2459.676608 Eh
Sum of electronic and thermal Energies -2459.647587 Eh
Sum of electronic and thermal Enthalpies -2459.646642 Eh
Sum of electronic and thermal Free Energies -2459.743081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8446 -2.7869 -1.5682 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7600 -190.0092 -180.7485 13.2996 5.2150 16.3294

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