GENERAL INFO

Title: 000216854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126032
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: -2077.75387868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 2.3300 -0.6366 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0533 -143.4598 -152.9296 -12.7814 19.9284 -1.6782

JOB |

Energies

Energy Value Units
SCF Done: -2077.75389068 Eh
Zero-point correction 0.330906 Eh
Thermal correction to Energy 0.355991 Eh
Thermal correction to Enthalpy 0.356935 Eh
Thermal correction to Gibbs Free Energy 0.272234 Eh
Sum of electronic and zero-point Energies -2077.422984 Eh
Sum of electronic and thermal Energies -2077.397900 Eh
Sum of electronic and thermal Enthalpies -2077.396956 Eh
Sum of electronic and thermal Free Energies -2077.481657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 -2.2969 -0.9976 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8611 -141.7673 -153.6277 -11.0578 -20.5840 4.2504

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