GENERAL INFO

Title: 000128503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1186.30317426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -3.4543 1.7631 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2702 -114.5153 -122.2188 7.6061 -0.8712 5.1458

JOB |

Energies

Energy Value Units
SCF Done: -1186.30321296 Eh
Zero-point correction 0.332858 Eh
Thermal correction to Energy 0.351850 Eh
Thermal correction to Enthalpy 0.352794 Eh
Thermal correction to Gibbs Free Energy 0.285810 Eh
Sum of electronic and zero-point Energies -1185.970355 Eh
Sum of electronic and thermal Energies -1185.951363 Eh
Sum of electronic and thermal Enthalpies -1185.950419 Eh
Sum of electronic and thermal Free Energies -1186.017403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 3.3630 1.9092 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0412 -112.5109 -122.1947 7.8417 2.2024 -3.6874

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