GENERAL INFO

Title: 000207608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 4 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: -1692.94885697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4961 2.9498 1.2969 5.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2770 -137.4740 -124.9882 19.9207 -0.6401 -7.1149

JOB |

Energies

Energy Value Units
SCF Done: -1692.94886700 Eh
Zero-point correction 0.208332 Eh
Thermal correction to Energy 0.226943 Eh
Thermal correction to Enthalpy 0.227887 Eh
Thermal correction to Gibbs Free Energy 0.160268 Eh
Sum of electronic and zero-point Energies -1692.740535 Eh
Sum of electronic and thermal Energies -1692.721924 Eh
Sum of electronic and thermal Enthalpies -1692.720980 Eh
Sum of electronic and thermal Free Energies -1692.788599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4128 -2.4900 -2.2186 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6813 -132.0279 -130.7970 5.6422 17.8738 -9.8759

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