GENERAL INFO

Title: 000285990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O2S2
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: -1769.84004907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 -0.0013 -0.6168 1.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9184 -171.6563 -149.8839 -21.5116 -5.3742 2.9369

JOB |

Energies

Energy Value Units
SCF Done: -1769.84003080 Eh
Zero-point correction 0.354921 Eh
Thermal correction to Energy 0.379961 Eh
Thermal correction to Enthalpy 0.380905 Eh
Thermal correction to Gibbs Free Energy 0.294236 Eh
Sum of electronic and zero-point Energies -1769.485110 Eh
Sum of electronic and thermal Energies -1769.460070 Eh
Sum of electronic and thermal Enthalpies -1769.459125 Eh
Sum of electronic and thermal Free Energies -1769.545794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2527 -0.4938 -0.6773 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0356 -186.4529 -150.1338 -11.1844 -7.3142 -3.7450

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