GENERAL INFO

Title: 000250776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O3S
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: -1332.86079434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 -3.2909 -1.1567 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0620 -138.5137 -134.3430 2.3296 6.4783 -6.3917

JOB |

Energies

Energy Value Units
SCF Done: -1332.86078068 Eh
Zero-point correction 0.341498 Eh
Thermal correction to Energy 0.363857 Eh
Thermal correction to Enthalpy 0.364801 Eh
Thermal correction to Gibbs Free Energy 0.287733 Eh
Sum of electronic and zero-point Energies -1332.519283 Eh
Sum of electronic and thermal Energies -1332.496924 Eh
Sum of electronic and thermal Enthalpies -1332.495980 Eh
Sum of electronic and thermal Free Energies -1332.573048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 3.2575 -1.1200 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9608 -138.3616 -133.9357 2.6633 -6.3549 6.1821

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