GENERAL INFO

Title: 000180663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106617
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: -1033.91156268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 -0.6625 1.3428 1.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0336 -93.1326 -110.0572 5.9906 3.1720 -4.1731

JOB |

Energies

Energy Value Units
SCF Done: -1033.91152745 Eh
Zero-point correction 0.293115 Eh
Thermal correction to Energy 0.310977 Eh
Thermal correction to Enthalpy 0.311921 Eh
Thermal correction to Gibbs Free Energy 0.242841 Eh
Sum of electronic and zero-point Energies -1033.618413 Eh
Sum of electronic and thermal Energies -1033.600551 Eh
Sum of electronic and thermal Enthalpies -1033.599607 Eh
Sum of electronic and thermal Free Energies -1033.668686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8436 -0.6540 -1.3010 1.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2620 -94.4907 -111.3691 -6.6709 2.6115 3.1916

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