GENERAL INFO

Title: 000227835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O4S
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: -1656.07940892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0751 3.2390 -1.9657 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1443 -133.1505 -128.0464 -8.8482 -5.3342 -2.7382

JOB |

Energies

Energy Value Units
SCF Done: -1656.07936574 Eh
Zero-point correction 0.225418 Eh
Thermal correction to Energy 0.245148 Eh
Thermal correction to Enthalpy 0.246092 Eh
Thermal correction to Gibbs Free Energy 0.173114 Eh
Sum of electronic and zero-point Energies -1655.853947 Eh
Sum of electronic and thermal Energies -1655.834218 Eh
Sum of electronic and thermal Enthalpies -1655.833274 Eh
Sum of electronic and thermal Free Energies -1655.906251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6881 -1.7501 -3.6777 4.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0798 -131.3735 -126.7321 -14.1204 -3.4099 -0.6759

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