GENERAL INFO

Title: 000295741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3O2S
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: -2172.84915822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 -0.3162 0.0327 0.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4173 -149.3586 -151.2144 -32.4660 -1.7168 1.8853

JOB |

Energies

Energy Value Units
SCF Done: -2172.84916175 Eh
Zero-point correction 0.249034 Eh
Thermal correction to Energy 0.270997 Eh
Thermal correction to Enthalpy 0.271941 Eh
Thermal correction to Gibbs Free Energy 0.194816 Eh
Sum of electronic and zero-point Energies -2172.600128 Eh
Sum of electronic and thermal Energies -2172.578165 Eh
Sum of electronic and thermal Enthalpies -2172.577221 Eh
Sum of electronic and thermal Free Energies -2172.654346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6580 0.1627 0.0061 0.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9390 -133.3518 -151.3540 -32.2023 0.0471 0.0496

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