GENERAL INFO

Title: 000218515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129471
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: -2038.48749952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5106 -3.8610 -0.2328 6.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3067 -140.3487 -140.0042 3.2465 13.6199 14.5029

JOB |

Energies

Energy Value Units
SCF Done: -2038.48746088 Eh
Zero-point correction 0.303618 Eh
Thermal correction to Energy 0.327355 Eh
Thermal correction to Enthalpy 0.328300 Eh
Thermal correction to Gibbs Free Energy 0.247297 Eh
Sum of electronic and zero-point Energies -2038.183842 Eh
Sum of electronic and thermal Energies -2038.160105 Eh
Sum of electronic and thermal Enthalpies -2038.159161 Eh
Sum of electronic and thermal Free Energies -2038.240164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5572 -3.3513 -1.7917 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5792 -149.1088 -131.4160 -2.6963 14.0268 10.8475

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