GENERAL INFO

Title: 000234473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO5S
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: -1294.01495789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3727 3.6841 -1.9080 5.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5153 -121.3087 -112.7920 6.9793 -6.1016 -4.5533

JOB |

Energies

Energy Value Units
SCF Done: -1294.01496858 Eh
Zero-point correction 0.260720 Eh
Thermal correction to Energy 0.278784 Eh
Thermal correction to Enthalpy 0.279728 Eh
Thermal correction to Gibbs Free Energy 0.214487 Eh
Sum of electronic and zero-point Energies -1293.754249 Eh
Sum of electronic and thermal Energies -1293.736185 Eh
Sum of electronic and thermal Enthalpies -1293.735241 Eh
Sum of electronic and thermal Free Energies -1293.800482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7969 -0.7700 3.6846 5.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3791 -115.5141 -115.5203 3.5190 -6.9677 -6.5943

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