GENERAL INFO

Title: 000232947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl3N3O2S
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: -2708.32111716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 2.3393 2.8334 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8490 -170.3295 -178.1543 15.8869 3.5241 -5.3514

JOB |

Energies

Energy Value Units
SCF Done: -2708.32109796 Eh
Zero-point correction 0.254152 Eh
Thermal correction to Energy 0.277475 Eh
Thermal correction to Enthalpy 0.278419 Eh
Thermal correction to Gibbs Free Energy 0.196492 Eh
Sum of electronic and zero-point Energies -2708.066946 Eh
Sum of electronic and thermal Energies -2708.043623 Eh
Sum of electronic and thermal Enthalpies -2708.042679 Eh
Sum of electronic and thermal Free Energies -2708.124606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9855 2.2448 2.8741 4.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6770 -170.8574 -178.4361 16.4446 4.8617 -5.4700

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