GENERAL INFO

Title: 000299183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S2
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: -1678.86636877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6632 -138.7519 -157.5272 0.0034 -25.3871 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1678.86650639 Eh
Zero-point correction 0.372080 Eh
Thermal correction to Energy 0.399704 Eh
Thermal correction to Enthalpy 0.400649 Eh
Thermal correction to Gibbs Free Energy 0.309251 Eh
Sum of electronic and zero-point Energies -1678.494427 Eh
Sum of electronic and thermal Energies -1678.466802 Eh
Sum of electronic and thermal Enthalpies -1678.465858 Eh
Sum of electronic and thermal Free Energies -1678.557256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7006 -138.7550 -155.4719 -0.0013 27.5834 0.0012

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