GENERAL INFO

Title: 000185253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.14644658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1348 1.1849 -0.4200 3.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9201 -100.3347 -113.8114 12.4540 2.6189 2.8091

JOB |

Energies

Energy Value Units
SCF Done: -1073.14642805 Eh
Zero-point correction 0.321331 Eh
Thermal correction to Energy 0.340467 Eh
Thermal correction to Enthalpy 0.341411 Eh
Thermal correction to Gibbs Free Energy 0.270266 Eh
Sum of electronic and zero-point Energies -1072.825097 Eh
Sum of electronic and thermal Energies -1072.805961 Eh
Sum of electronic and thermal Enthalpies -1072.805017 Eh
Sum of electronic and thermal Free Energies -1072.876162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1482 1.1521 -0.4120 3.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9148 -99.8360 -113.9913 11.7957 2.5982 2.1582

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