GENERAL INFO

Title: 000145888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 6 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: -1332.11377064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1114 5.2373 1.5183 6.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3508 -133.5557 -126.9072 17.4134 -7.2465 10.3712

JOB |

Energies

Energy Value Units
SCF Done: -1332.11375766 Eh
Zero-point correction 0.273862 Eh
Thermal correction to Energy 0.295555 Eh
Thermal correction to Enthalpy 0.296500 Eh
Thermal correction to Gibbs Free Energy 0.221436 Eh
Sum of electronic and zero-point Energies -1331.839896 Eh
Sum of electronic and thermal Energies -1331.818202 Eh
Sum of electronic and thermal Enthalpies -1331.817258 Eh
Sum of electronic and thermal Free Energies -1331.892322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1226 5.2229 -1.5444 6.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7558 -130.0178 -126.8724 -17.5837 -7.8437 -10.1292

Report data Creative Commons License
This HTML file Creative Commons License