GENERAL INFO

Title: 000216419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2OS3
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: -2532.37325846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1678 -0.1872 -0.3291 11.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9884 -163.7145 -179.7494 4.6294 -3.3208 0.8596

JOB |

Energies

Energy Value Units
SCF Done: -2532.37323639 Eh
Zero-point correction 0.285605 Eh
Thermal correction to Energy 0.310333 Eh
Thermal correction to Enthalpy 0.311277 Eh
Thermal correction to Gibbs Free Energy 0.226867 Eh
Sum of electronic and zero-point Energies -2532.087631 Eh
Sum of electronic and thermal Energies -2532.062903 Eh
Sum of electronic and thermal Enthalpies -2532.061959 Eh
Sum of electronic and thermal Free Energies -2532.146370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1500 -0.6382 0.3562 11.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9050 -164.1970 -179.6985 -3.1374 1.5104 0.3406

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