GENERAL INFO

Title: 000127345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 4 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: -1066.66994720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6649 -1.7433 0.8000 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4051 -88.6145 -88.8885 -2.0026 4.2835 -2.9014

JOB |

Energies

Energy Value Units
SCF Done: -1066.66991866 Eh
Zero-point correction 0.230258 Eh
Thermal correction to Energy 0.247390 Eh
Thermal correction to Enthalpy 0.248335 Eh
Thermal correction to Gibbs Free Energy 0.183488 Eh
Sum of electronic and zero-point Energies -1066.439661 Eh
Sum of electronic and thermal Energies -1066.422528 Eh
Sum of electronic and thermal Enthalpies -1066.421584 Eh
Sum of electronic and thermal Free Energies -1066.486430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8523 -1.4790 -0.6767 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3052 -88.7896 -88.2292 0.9558 3.6381 3.2251

Report data Creative Commons License
This HTML file Creative Commons License