GENERAL INFO

Title: 000283530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2S
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: -1333.79566092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5618 0.1539 -1.2688 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1846 -143.2313 -139.0647 -6.5509 -14.3859 14.2520

JOB |

Energies

Energy Value Units
SCF Done: -1333.79566949 Eh
Zero-point correction 0.349280 Eh
Thermal correction to Energy 0.370729 Eh
Thermal correction to Enthalpy 0.371673 Eh
Thermal correction to Gibbs Free Energy 0.296879 Eh
Sum of electronic and zero-point Energies -1333.446389 Eh
Sum of electronic and thermal Energies -1333.424941 Eh
Sum of electronic and thermal Enthalpies -1333.423996 Eh
Sum of electronic and thermal Free Energies -1333.498791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5096 -0.2772 -1.3902 3.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9050 -147.9096 -133.8689 14.9220 10.1165 7.7992

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