GENERAL INFO

Title: 000164975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -952.283374063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 -0.6227 -3.0002 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4688 -72.2169 -89.5932 -2.6287 5.9334 5.5867

JOB |

Energies

Energy Value Units
SCF Done: -952.283397876 Eh
Zero-point correction 0.195406 Eh
Thermal correction to Energy 0.210224 Eh
Thermal correction to Enthalpy 0.211168 Eh
Thermal correction to Gibbs Free Energy 0.153408 Eh
Sum of electronic and zero-point Energies -952.087992 Eh
Sum of electronic and thermal Energies -952.073174 Eh
Sum of electronic and thermal Enthalpies -952.072230 Eh
Sum of electronic and thermal Free Energies -952.129990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0441 0.1779 3.0771 3.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6234 -74.6736 -87.1709 2.9356 6.6197 -7.9914

Report data Creative Commons License
This HTML file Creative Commons License