GENERAL INFO

Title: 000144891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2 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: -1070.93070734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 0.2383 3.0781 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8573 -87.1964 -103.7737 -1.0581 7.2426 1.8685

JOB |

Energies

Energy Value Units
SCF Done: -1070.93065915 Eh
Zero-point correction 0.288672 Eh
Thermal correction to Energy 0.307924 Eh
Thermal correction to Enthalpy 0.308868 Eh
Thermal correction to Gibbs Free Energy 0.240294 Eh
Sum of electronic and zero-point Energies -1070.641987 Eh
Sum of electronic and thermal Energies -1070.622736 Eh
Sum of electronic and thermal Enthalpies -1070.621791 Eh
Sum of electronic and thermal Free Energies -1070.690366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 -0.4534 3.0613 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2583 -87.0937 -105.0011 0.7891 -6.9535 -0.0058

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