GENERAL INFO

Title: 000275716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173463
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: -1164.11195127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 -5.6906 1.8163 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1413 -129.8874 -117.0609 -10.5553 -0.1938 6.0980

JOB |

Energies

Energy Value Units
SCF Done: -1164.11196257 Eh
Zero-point correction 0.307204 Eh
Thermal correction to Energy 0.327554 Eh
Thermal correction to Enthalpy 0.328498 Eh
Thermal correction to Gibbs Free Energy 0.255501 Eh
Sum of electronic and zero-point Energies -1163.804759 Eh
Sum of electronic and thermal Energies -1163.784409 Eh
Sum of electronic and thermal Enthalpies -1163.783464 Eh
Sum of electronic and thermal Free Energies -1163.856462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3832 5.5058 2.0459 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3146 -126.5513 -117.7575 -13.9441 -1.6413 -6.3522

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