GENERAL INFO

Title: 000280470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2S
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: -1164.16494096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 -1.0180 -1.7056 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8581 -118.6877 -115.8882 -4.1496 3.9372 1.1349

JOB |

Energies

Energy Value Units
SCF Done: -1164.16486933 Eh
Zero-point correction 0.309267 Eh
Thermal correction to Energy 0.328091 Eh
Thermal correction to Enthalpy 0.329035 Eh
Thermal correction to Gibbs Free Energy 0.259151 Eh
Sum of electronic and zero-point Energies -1163.855602 Eh
Sum of electronic and thermal Energies -1163.836779 Eh
Sum of electronic and thermal Enthalpies -1163.835834 Eh
Sum of electronic and thermal Free Energies -1163.905718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7226 1.3871 1.7218 2.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8698 -117.4445 -115.6549 -1.4246 -3.2511 3.0798

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