GENERAL INFO

Title: 000229580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O2S2
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: -2592.73244294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1396 -2.9668 -1.7237 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8736 -174.2313 -162.9736 -8.5287 3.2208 6.0642

JOB |

Energies

Energy Value Units
SCF Done: -2592.73237311 Eh
Zero-point correction 0.266573 Eh
Thermal correction to Energy 0.290125 Eh
Thermal correction to Enthalpy 0.291069 Eh
Thermal correction to Gibbs Free Energy 0.208916 Eh
Sum of electronic and zero-point Energies -2592.465800 Eh
Sum of electronic and thermal Energies -2592.442248 Eh
Sum of electronic and thermal Enthalpies -2592.441304 Eh
Sum of electronic and thermal Free Energies -2592.523457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0065 -0.4009 -1.6101 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5642 -160.6758 -162.1455 11.6957 -6.0155 5.0762

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