GENERAL INFO

Title: 000180664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106609
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: -1033.91063489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -2.1811 -0.0197 2.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4283 -95.9564 -106.6003 -3.1685 4.8166 -2.7152

JOB |

Energies

Energy Value Units
SCF Done: -1033.91062007 Eh
Zero-point correction 0.293358 Eh
Thermal correction to Energy 0.311076 Eh
Thermal correction to Enthalpy 0.312020 Eh
Thermal correction to Gibbs Free Energy 0.244666 Eh
Sum of electronic and zero-point Energies -1033.617262 Eh
Sum of electronic and thermal Energies -1033.599544 Eh
Sum of electronic and thermal Enthalpies -1033.598600 Eh
Sum of electronic and thermal Free Energies -1033.665954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 -2.1815 0.1781 2.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2900 -95.2071 -106.7704 3.9222 4.3912 2.3463

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