GENERAL INFO

Title: 000258223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161194
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: -1332.66559552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3195 4.7659 -0.7656 5.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6188 -133.8921 -129.5951 18.1240 18.1861 -2.0368

JOB |

Energies

Energy Value Units
SCF Done: -1332.66556392 Eh
Zero-point correction 0.338676 Eh
Thermal correction to Energy 0.360485 Eh
Thermal correction to Enthalpy 0.361429 Eh
Thermal correction to Gibbs Free Energy 0.285622 Eh
Sum of electronic and zero-point Energies -1332.326888 Eh
Sum of electronic and thermal Energies -1332.305079 Eh
Sum of electronic and thermal Enthalpies -1332.304135 Eh
Sum of electronic and thermal Free Energies -1332.379942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6424 4.3934 1.3214 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2586 -131.4503 -131.3553 -19.3168 16.7672 2.0376

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