GENERAL INFO

Title: 000025818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Cl 3 N 3 S 3
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: -3544.23470640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2427 0.4176 0.1702 0.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1520 -222.0698 -201.0576 -2.2446 2.6399 -16.5392

JOB |

Energies

Energy Value Units
SCF Done: -3544.23468466 Eh
Zero-point correction 0.272831 Eh
Thermal correction to Energy 0.300828 Eh
Thermal correction to Enthalpy 0.301772 Eh
Thermal correction to Gibbs Free Energy 0.205981 Eh
Sum of electronic and zero-point Energies -3543.961853 Eh
Sum of electronic and thermal Energies -3543.933857 Eh
Sum of electronic and thermal Enthalpies -3543.932913 Eh
Sum of electronic and thermal Free Energies -3544.028703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 0.4274 0.1035 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4572 -226.9370 -196.0065 -1.2694 1.4200 -12.2172

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