GENERAL INFO

Title: 000225387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN3O4S
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: -1750.47559946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1592 -0.5653 3.5293 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0048 -158.8376 -131.0421 -12.9628 9.1356 0.4652

JOB |

Energies

Energy Value Units
SCF Done: -1750.47567283 Eh
Zero-point correction 0.268613 Eh
Thermal correction to Energy 0.290041 Eh
Thermal correction to Enthalpy 0.290985 Eh
Thermal correction to Gibbs Free Energy 0.218249 Eh
Sum of electronic and zero-point Energies -1750.207060 Eh
Sum of electronic and thermal Energies -1750.185632 Eh
Sum of electronic and thermal Enthalpies -1750.184688 Eh
Sum of electronic and thermal Free Energies -1750.257424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6116 0.0970 3.3924 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6423 -145.0467 -136.1191 -20.0317 -12.0916 -5.0177

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