GENERAL INFO

Title: 000264887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4O2S
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: -1652.11895650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9383 -1.8566 -0.8654 6.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4358 -119.1493 -120.4647 8.0993 -7.2990 -4.6084

JOB |

Energies

Energy Value Units
SCF Done: -1652.11895341 Eh
Zero-point correction 0.213427 Eh
Thermal correction to Energy 0.231144 Eh
Thermal correction to Enthalpy 0.232089 Eh
Thermal correction to Gibbs Free Energy 0.165988 Eh
Sum of electronic and zero-point Energies -1651.905527 Eh
Sum of electronic and thermal Energies -1651.887809 Eh
Sum of electronic and thermal Enthalpies -1651.886865 Eh
Sum of electronic and thermal Free Energies -1651.952965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1131 1.4078 0.3342 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3042 -120.8614 -119.3249 -9.1717 5.5637 -4.9722

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