GENERAL INFO

Title: 000162463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 2 N 5 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: -2245.99170533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6378 -3.1646 -0.3594 8.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2605 -165.8409 -168.7526 41.7964 7.3339 -2.6407

JOB |

Energies

Energy Value Units
SCF Done: -2245.99170698 Eh
Zero-point correction 0.266819 Eh
Thermal correction to Energy 0.290270 Eh
Thermal correction to Enthalpy 0.291214 Eh
Thermal correction to Gibbs Free Energy 0.208723 Eh
Sum of electronic and zero-point Energies -2245.724888 Eh
Sum of electronic and thermal Energies -2245.701437 Eh
Sum of electronic and thermal Enthalpies -2245.700493 Eh
Sum of electronic and thermal Free Energies -2245.782984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6734 -3.0906 0.2046 8.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0463 -167.4640 -167.5677 45.6314 -2.3085 -1.8040

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