GENERAL INFO

Title: 000210388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 3 S 2
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: -1586.76258767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4328 4.1432 -0.9113 6.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9777 -133.3070 -136.8460 -9.9346 -0.1393 5.9923

JOB |

Energies

Energy Value Units
SCF Done: -1586.76263643 Eh
Zero-point correction 0.388979 Eh
Thermal correction to Energy 0.413507 Eh
Thermal correction to Enthalpy 0.414452 Eh
Thermal correction to Gibbs Free Energy 0.332276 Eh
Sum of electronic and zero-point Energies -1586.373657 Eh
Sum of electronic and thermal Energies -1586.349129 Eh
Sum of electronic and thermal Enthalpies -1586.348185 Eh
Sum of electronic and thermal Free Energies -1586.430360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7801 -1.1681 0.4311 6.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5643 -130.6009 -134.4402 -4.4745 -1.9735 6.2283

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