GENERAL INFO

Title: 000125447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3 S 1
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: -991.542562269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1846 1.4744 0.1392 3.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6012 -85.2666 -92.9135 1.1565 4.8586 5.5549

JOB |

Energies

Energy Value Units
SCF Done: -991.542497226 Eh
Zero-point correction 0.224520 Eh
Thermal correction to Energy 0.239421 Eh
Thermal correction to Enthalpy 0.240365 Eh
Thermal correction to Gibbs Free Energy 0.181365 Eh
Sum of electronic and zero-point Energies -991.317977 Eh
Sum of electronic and thermal Energies -991.303076 Eh
Sum of electronic and thermal Enthalpies -991.302132 Eh
Sum of electronic and thermal Free Energies -991.361132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0554 -1.4197 0.9923 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7443 -91.7377 -87.4486 -0.9647 -4.2335 -6.1045

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