GENERAL INFO

Title: 000263941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N4O2S2
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: -2781.97694689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 -3.8088 0.6129 3.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8345 -196.0560 -199.2313 -0.0494 -9.5884 -1.8355

JOB |

Energies

Energy Value Units
SCF Done: -2781.97694429 Eh
Zero-point correction 0.360100 Eh
Thermal correction to Energy 0.389634 Eh
Thermal correction to Enthalpy 0.390579 Eh
Thermal correction to Gibbs Free Energy 0.289089 Eh
Sum of electronic and zero-point Energies -2781.616844 Eh
Sum of electronic and thermal Energies -2781.587310 Eh
Sum of electronic and thermal Enthalpies -2781.586366 Eh
Sum of electronic and thermal Free Energies -2781.687856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 -3.7942 -0.6919 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0617 -196.6998 -199.9080 -0.6360 -7.3639 2.0820

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