GENERAL INFO

Title: 000178348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 S 1
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: -2065.38470126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5838 0.4707 -2.4894 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4715 -134.0153 -151.4804 8.2025 -1.7901 -8.4803

JOB |

Energies

Energy Value Units
SCF Done: -2065.38469143 Eh
Zero-point correction 0.254242 Eh
Thermal correction to Energy 0.274148 Eh
Thermal correction to Enthalpy 0.275092 Eh
Thermal correction to Gibbs Free Energy 0.203114 Eh
Sum of electronic and zero-point Energies -2065.130450 Eh
Sum of electronic and thermal Energies -2065.110543 Eh
Sum of electronic and thermal Enthalpies -2065.109599 Eh
Sum of electronic and thermal Free Energies -2065.181577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5024 -1.3609 -2.1959 2.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2741 -130.4166 -154.3584 7.3940 -0.9906 2.6705

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