GENERAL INFO

Title: 000182846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 5 S 2
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: -2106.10631756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9856 -3.2456 -0.2266 7.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9253 -136.2810 -155.6372 -18.1154 5.2254 -6.3529

JOB |

Energies

Energy Value Units
SCF Done: -2106.10627785 Eh
Zero-point correction 0.224978 Eh
Thermal correction to Energy 0.244479 Eh
Thermal correction to Enthalpy 0.245423 Eh
Thermal correction to Gibbs Free Energy 0.174848 Eh
Sum of electronic and zero-point Energies -2105.881299 Eh
Sum of electronic and thermal Energies -2105.861799 Eh
Sum of electronic and thermal Enthalpies -2105.860855 Eh
Sum of electronic and thermal Free Energies -2105.931430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2626 2.5075 -0.5780 7.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1215 -131.4015 -156.3236 13.6501 -4.6824 -6.0725

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