GENERAL INFO

Title: 000254973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O6S
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: -2009.06516689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0145 -2.4705 0.9294 4.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1055 -162.0601 -164.8074 4.0129 8.3463 13.9025

JOB |

Energies

Energy Value Units
SCF Done: -2009.06513441 Eh
Zero-point correction 0.267165 Eh
Thermal correction to Energy 0.291195 Eh
Thermal correction to Enthalpy 0.292139 Eh
Thermal correction to Gibbs Free Energy 0.211845 Eh
Sum of electronic and zero-point Energies -2008.797970 Eh
Sum of electronic and thermal Energies -2008.773939 Eh
Sum of electronic and thermal Enthalpies -2008.772995 Eh
Sum of electronic and thermal Free Energies -2008.853289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3004 -3.2333 1.3179 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7063 -153.7817 -168.1987 7.2958 3.8017 13.8228

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