GENERAL INFO

Title: 000290013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO5S
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: -1142.84008420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9895 2.7298 -1.2410 4.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4571 -94.7215 -109.9162 1.8438 -9.6140 3.4958

JOB |

Energies

Energy Value Units
SCF Done: -1142.84011317 Eh
Zero-point correction 0.254668 Eh
Thermal correction to Energy 0.273657 Eh
Thermal correction to Enthalpy 0.274602 Eh
Thermal correction to Gibbs Free Energy 0.205348 Eh
Sum of electronic and zero-point Energies -1142.585445 Eh
Sum of electronic and thermal Energies -1142.566456 Eh
Sum of electronic and thermal Enthalpies -1142.565512 Eh
Sum of electronic and thermal Free Energies -1142.634765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9817 2.6239 1.4745 4.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5930 -92.9858 -106.6006 1.7058 -8.7549 1.7289

Report data Creative Commons License
This HTML file Creative Commons License