GENERAL INFO

Title: 000211318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O4S
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: -1695.32960235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9565 -0.4953 2.6041 8.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5385 -119.5471 -129.8116 7.3275 -12.5136 -9.5463

JOB |

Energies

Energy Value Units
SCF Done: -1695.32958678 Eh
Zero-point correction 0.252752 Eh
Thermal correction to Energy 0.274397 Eh
Thermal correction to Enthalpy 0.275341 Eh
Thermal correction to Gibbs Free Energy 0.200644 Eh
Sum of electronic and zero-point Energies -1695.076835 Eh
Sum of electronic and thermal Energies -1695.055190 Eh
Sum of electronic and thermal Enthalpies -1695.054246 Eh
Sum of electronic and thermal Free Energies -1695.128943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9144 -0.9122 2.6190 8.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4634 -119.3654 -131.2245 10.0396 -12.1914 -7.8486

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