GENERAL INFO

Title: 000175555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 4 O 5 S 1
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: -2109.35945962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9509 -3.3253 -4.4288 6.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4669 -190.7942 -182.2560 -28.9971 -15.2535 -18.2971

JOB |

Energies

Energy Value Units
SCF Done: -2109.35947776 Eh
Zero-point correction 0.322295 Eh
Thermal correction to Energy 0.350666 Eh
Thermal correction to Enthalpy 0.351610 Eh
Thermal correction to Gibbs Free Energy 0.261096 Eh
Sum of electronic and zero-point Energies -2109.037182 Eh
Sum of electronic and thermal Energies -2109.008812 Eh
Sum of electronic and thermal Enthalpies -2109.007868 Eh
Sum of electronic and thermal Free Energies -2109.098382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 4.3027 4.1403 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8624 -177.3804 -178.6298 37.4749 15.0152 -12.5734

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