GENERAL INFO

Title: 000224600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N2O2S
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: -1168.91589258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1592 3.1131 3.5019 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4000 -126.1936 -129.2001 -1.4329 6.6399 -6.8625

JOB |

Energies

Energy Value Units
SCF Done: -1168.91577116 Eh
Zero-point correction 0.400274 Eh
Thermal correction to Energy 0.423025 Eh
Thermal correction to Enthalpy 0.423969 Eh
Thermal correction to Gibbs Free Energy 0.345676 Eh
Sum of electronic and zero-point Energies -1168.515498 Eh
Sum of electronic and thermal Energies -1168.492746 Eh
Sum of electronic and thermal Enthalpies -1168.491802 Eh
Sum of electronic and thermal Free Energies -1168.570095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4516 2.7157 3.7947 4.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9390 -124.9173 -129.3179 1.4040 8.4067 -4.9847

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