GENERAL INFO

Title: 000099799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1807.26389882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8416 -0.4305 1.2916 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6309 -138.4513 -153.4017 -4.6967 -1.0284 1.4920

JOB |

Energies

Energy Value Units
SCF Done: -1807.26386105 Eh
Zero-point correction 0.242657 Eh
Thermal correction to Energy 0.262747 Eh
Thermal correction to Enthalpy 0.263692 Eh
Thermal correction to Gibbs Free Energy 0.192000 Eh
Sum of electronic and zero-point Energies -1807.021204 Eh
Sum of electronic and thermal Energies -1807.001114 Eh
Sum of electronic and thermal Enthalpies -1807.000169 Eh
Sum of electronic and thermal Free Energies -1807.071861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4247 -2.0090 -0.0914 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2932 -151.2702 -139.5343 0.2892 -3.2485 -4.9226

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