GENERAL INFO

Title: 000249321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O2S
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: -1167.72219199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2420 -4.6256 1.9081 5.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1262 -122.5588 -118.3149 15.0714 0.6218 7.1674

JOB |

Energies

Energy Value Units
SCF Done: -1167.72235450 Eh
Zero-point correction 0.382375 Eh
Thermal correction to Energy 0.401850 Eh
Thermal correction to Enthalpy 0.402794 Eh
Thermal correction to Gibbs Free Energy 0.334721 Eh
Sum of electronic and zero-point Energies -1167.339979 Eh
Sum of electronic and thermal Energies -1167.320505 Eh
Sum of electronic and thermal Enthalpies -1167.319560 Eh
Sum of electronic and thermal Free Energies -1167.387634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9064 -5.2768 2.0173 5.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7949 -128.8968 -119.0229 12.2924 2.3283 5.9838

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