GENERAL INFO

Title: 000107816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3 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: -1143.76219627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4775 -0.0041 -1.8459 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5574 -103.5550 -98.8837 -0.8422 4.2513 -4.4939

JOB |

Energies

Energy Value Units
SCF Done: -1143.76227801 Eh
Zero-point correction 0.250631 Eh
Thermal correction to Energy 0.268538 Eh
Thermal correction to Enthalpy 0.269482 Eh
Thermal correction to Gibbs Free Energy 0.200783 Eh
Sum of electronic and zero-point Energies -1143.511647 Eh
Sum of electronic and thermal Energies -1143.493740 Eh
Sum of electronic and thermal Enthalpies -1143.492796 Eh
Sum of electronic and thermal Free Energies -1143.561495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3982 0.0364 1.9476 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8267 -102.7425 -99.7719 0.2648 4.6034 5.2255

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