GENERAL INFO

Title: 000134895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 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: -1501.28059326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3186 5.6778 -0.8420 5.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5897 -119.4121 -113.0057 -2.6605 0.0694 -7.1372

JOB |

Energies

Energy Value Units
SCF Done: -1501.28055251 Eh
Zero-point correction 0.203302 Eh
Thermal correction to Energy 0.219341 Eh
Thermal correction to Enthalpy 0.220285 Eh
Thermal correction to Gibbs Free Energy 0.157504 Eh
Sum of electronic and zero-point Energies -1501.077250 Eh
Sum of electronic and thermal Energies -1501.061212 Eh
Sum of electronic and thermal Enthalpies -1501.060268 Eh
Sum of electronic and thermal Free Energies -1501.123048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5700 4.6826 0.0879 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6506 -112.6177 -115.0875 -0.9653 -3.1675 -7.2471

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