GENERAL INFO

Title: 000299180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NOS
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: -1033.89900879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5196 0.0002 -2.8824 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9613 -96.9330 -111.1750 -0.0045 7.7202 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1033.89902735 Eh
Zero-point correction 0.289706 Eh
Thermal correction to Energy 0.309128 Eh
Thermal correction to Enthalpy 0.310072 Eh
Thermal correction to Gibbs Free Energy 0.239396 Eh
Sum of electronic and zero-point Energies -1033.609322 Eh
Sum of electronic and thermal Energies -1033.589899 Eh
Sum of electronic and thermal Enthalpies -1033.588955 Eh
Sum of electronic and thermal Free Energies -1033.659631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 0.0023 -2.9066 3.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7965 -96.9335 -110.2965 0.0038 -7.7630 0.0011

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