GENERAL INFO

Title: 000299185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188279
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: -1033.90463935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -0.5208 0.7322 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8147 -97.5991 -109.2994 0.2775 -2.8742 -0.1402

JOB |

Energies

Energy Value Units
SCF Done: -1033.90469552 Eh
Zero-point correction 0.289378 Eh
Thermal correction to Energy 0.308811 Eh
Thermal correction to Enthalpy 0.309755 Eh
Thermal correction to Gibbs Free Energy 0.240631 Eh
Sum of electronic and zero-point Energies -1033.615318 Eh
Sum of electronic and thermal Energies -1033.595884 Eh
Sum of electronic and thermal Enthalpies -1033.594940 Eh
Sum of electronic and thermal Free Energies -1033.664065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 -0.7602 -0.5805 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6568 -97.7451 -109.2278 -1.6163 -1.8734 -1.7211

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