GENERAL INFO

Title: 000066781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1655.96236295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2684 -1.6685 -4.3166 5.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0026 -120.8862 -122.6033 18.6455 -1.7366 0.8729

JOB |

Energies

Energy Value Units
SCF Done: -1655.96235652 Eh
Zero-point correction 0.223702 Eh
Thermal correction to Energy 0.243333 Eh
Thermal correction to Enthalpy 0.244277 Eh
Thermal correction to Gibbs Free Energy 0.171941 Eh
Sum of electronic and zero-point Energies -1655.738655 Eh
Sum of electronic and thermal Energies -1655.719024 Eh
Sum of electronic and thermal Enthalpies -1655.718079 Eh
Sum of electronic and thermal Free Energies -1655.790416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2778 -2.7775 3.6960 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5174 -124.5740 -124.2121 -18.0567 -6.5363 -2.0879

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