GENERAL INFO

Title: 000216850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20ClN2O5PS
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: -2038.48631672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 -2.4265 1.7769 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6824 -137.6935 -152.9170 17.7843 -30.5832 2.2709

JOB |

Energies

Energy Value Units
SCF Done: -2038.48635637 Eh
Zero-point correction 0.303801 Eh
Thermal correction to Energy 0.327661 Eh
Thermal correction to Enthalpy 0.328605 Eh
Thermal correction to Gibbs Free Energy 0.246465 Eh
Sum of electronic and zero-point Energies -2038.182555 Eh
Sum of electronic and thermal Energies -2038.158695 Eh
Sum of electronic and thermal Enthalpies -2038.157751 Eh
Sum of electronic and thermal Free Energies -2038.239891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3114 -2.5661 1.4186 3.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0056 -140.2691 -142.1664 17.4718 -33.1594 1.4318

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