GENERAL INFO

Title: 000034675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 6 S 2
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: -1726.42868623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 -2.5302 -0.4917 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7563 -122.9214 -135.9311 -12.0409 17.7904 6.5758

JOB |

Energies

Energy Value Units
SCF Done: -1726.42871060 Eh
Zero-point correction 0.203987 Eh
Thermal correction to Energy 0.225443 Eh
Thermal correction to Enthalpy 0.226387 Eh
Thermal correction to Gibbs Free Energy 0.150505 Eh
Sum of electronic and zero-point Energies -1726.224724 Eh
Sum of electronic and thermal Energies -1726.203267 Eh
Sum of electronic and thermal Enthalpies -1726.202323 Eh
Sum of electronic and thermal Free Energies -1726.278206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0752 2.1898 0.0494 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1687 -119.8968 -136.2220 -1.0482 -18.2375 0.5105

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