GENERAL INFO

Title: 000285220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2S
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: -1201.12898627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5865 1.0857 -0.0936 5.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2569 -118.4434 -119.5736 1.0780 10.0664 2.0433

JOB |

Energies

Energy Value Units
SCF Done: -1201.12892326 Eh
Zero-point correction 0.295663 Eh
Thermal correction to Energy 0.316428 Eh
Thermal correction to Enthalpy 0.317372 Eh
Thermal correction to Gibbs Free Energy 0.239931 Eh
Sum of electronic and zero-point Energies -1200.833260 Eh
Sum of electronic and thermal Energies -1200.812495 Eh
Sum of electronic and thermal Enthalpies -1200.811551 Eh
Sum of electronic and thermal Free Energies -1200.888992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6206 0.0688 -0.8957 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3657 -117.3113 -119.6547 7.2842 -4.2668 2.1261

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