GENERAL INFO

Title: 000187616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 5 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: -1970.77113561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2148 3.4401 -3.3702 6.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0489 -137.1733 -155.6495 -20.5577 16.5523 -1.8330

JOB |

Energies

Energy Value Units
SCF Done: -1970.77117533 Eh
Zero-point correction 0.244099 Eh
Thermal correction to Energy 0.268188 Eh
Thermal correction to Enthalpy 0.269132 Eh
Thermal correction to Gibbs Free Energy 0.186601 Eh
Sum of electronic and zero-point Energies -1970.527076 Eh
Sum of electronic and thermal Energies -1970.502987 Eh
Sum of electronic and thermal Enthalpies -1970.502043 Eh
Sum of electronic and thermal Free Energies -1970.584574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2438 4.3407 2.0255 6.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3075 -136.9953 -155.2540 25.1018 7.8630 -4.6635

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