GENERAL INFO

Title: 000216852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19N2O5PS
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: -1539.85941072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6382 1.0250 -1.3817 5.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3187 -103.5939 -125.7163 7.0622 -11.8629 1.7866

JOB |

Energies

Energy Value Units
SCF Done: -1539.85932155 Eh
Zero-point correction 0.285156 Eh
Thermal correction to Energy 0.305640 Eh
Thermal correction to Enthalpy 0.306584 Eh
Thermal correction to Gibbs Free Energy 0.235723 Eh
Sum of electronic and zero-point Energies -1539.574165 Eh
Sum of electronic and thermal Energies -1539.553682 Eh
Sum of electronic and thermal Enthalpies -1539.552738 Eh
Sum of electronic and thermal Free Energies -1539.623599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4317 -1.7787 1.4440 5.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2802 -102.7657 -126.2493 -0.9934 12.4952 -4.4440

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