GENERAL INFO

Title: 000181986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1 S 1
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: -1033.90302795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2179 -0.4275 0.3389 2.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7858 -99.5742 -105.0585 5.9915 1.1976 -5.4631

JOB |

Energies

Energy Value Units
SCF Done: -1033.90301862 Eh
Zero-point correction 0.292400 Eh
Thermal correction to Energy 0.310290 Eh
Thermal correction to Enthalpy 0.311234 Eh
Thermal correction to Gibbs Free Energy 0.243817 Eh
Sum of electronic and zero-point Energies -1033.610619 Eh
Sum of electronic and thermal Energies -1033.592729 Eh
Sum of electronic and thermal Enthalpies -1033.591785 Eh
Sum of electronic and thermal Free Energies -1033.659201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2422 0.2471 -0.3601 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5877 -101.7420 -103.7283 -6.2022 -0.4164 -5.8762

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