GENERAL INFO

Title: 000299065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188379
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: -1678.87606015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.5449 -0.0008 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7355 -151.3604 -143.2228 -0.0036 -1.7743 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1678.87610255 Eh
Zero-point correction 0.374386 Eh
Thermal correction to Energy 0.400433 Eh
Thermal correction to Enthalpy 0.401377 Eh
Thermal correction to Gibbs Free Energy 0.313681 Eh
Sum of electronic and zero-point Energies -1678.501717 Eh
Sum of electronic and thermal Energies -1678.475670 Eh
Sum of electronic and thermal Enthalpies -1678.474726 Eh
Sum of electronic and thermal Free Energies -1678.562421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 0.5448 0.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2558 -142.6985 -151.2250 6.1400 0.0030 -0.0022

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