GENERAL INFO

Title: 000216849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22ClN2O5PS
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: -2077.73549562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 -3.0722 1.7880 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7225 -139.3628 -161.0449 -12.7955 17.9161 10.7586

JOB |

Energies

Energy Value Units
SCF Done: -2077.73553650 Eh
Zero-point correction 0.329984 Eh
Thermal correction to Energy 0.355419 Eh
Thermal correction to Enthalpy 0.356363 Eh
Thermal correction to Gibbs Free Energy 0.272943 Eh
Sum of electronic and zero-point Energies -2077.405552 Eh
Sum of electronic and thermal Energies -2077.380118 Eh
Sum of electronic and thermal Enthalpies -2077.379174 Eh
Sum of electronic and thermal Free Energies -2077.462593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 -2.5887 2.4584 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2509 -139.7086 -161.1057 -8.4074 21.0736 8.7495

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