GENERAL INFO

Title: 000216853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126045
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: -2077.74014483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0056 1.1200 3.1722 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5228 -136.2868 -157.3986 -11.8132 -22.3963 -8.9706

JOB |

Energies

Energy Value Units
SCF Done: -2077.73994460 Eh
Zero-point correction 0.331030 Eh
Thermal correction to Energy 0.355700 Eh
Thermal correction to Enthalpy 0.356645 Eh
Thermal correction to Gibbs Free Energy 0.273677 Eh
Sum of electronic and zero-point Energies -2077.408914 Eh
Sum of electronic and thermal Energies -2077.384244 Eh
Sum of electronic and thermal Enthalpies -2077.383300 Eh
Sum of electronic and thermal Free Energies -2077.466267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -1.8039 2.8945 3.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9729 -149.8560 -148.1442 -13.7567 18.3094 16.5880

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