GENERAL INFO

Title: 000232004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O4S2
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: -2359.51152313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7334 -0.1438 -7.6946 7.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1958 -184.3011 -182.9273 -45.5490 1.8768 -1.9680

JOB |

Energies

Energy Value Units
SCF Done: -2359.51142117 Eh
Zero-point correction 0.291853 Eh
Thermal correction to Energy 0.318480 Eh
Thermal correction to Enthalpy 0.319424 Eh
Thermal correction to Gibbs Free Energy 0.226913 Eh
Sum of electronic and zero-point Energies -2359.219568 Eh
Sum of electronic and thermal Energies -2359.192941 Eh
Sum of electronic and thermal Enthalpies -2359.191997 Eh
Sum of electronic and thermal Free Energies -2359.284508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -1.5124 7.5535 7.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7895 -182.3271 -182.7010 44.7538 9.3941 2.0699

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