GENERAL INFO

Title: 000246940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O3S
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: -1827.68193133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1678 2.3675 3.0395 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7654 -156.4385 -145.8990 -5.8204 -4.1460 -14.7765

JOB |

Energies

Energy Value Units
SCF Done: -1827.68192962 Eh
Zero-point correction 0.288314 Eh
Thermal correction to Energy 0.311970 Eh
Thermal correction to Enthalpy 0.312914 Eh
Thermal correction to Gibbs Free Energy 0.231611 Eh
Sum of electronic and zero-point Energies -1827.393615 Eh
Sum of electronic and thermal Energies -1827.369960 Eh
Sum of electronic and thermal Enthalpies -1827.369016 Eh
Sum of electronic and thermal Free Energies -1827.450319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0525 2.1665 -3.4000 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0333 -152.4186 -150.9348 3.0872 -3.0753 16.2435

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