GENERAL INFO

Title: 000185215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1112.40309865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 -1.7389 1.1938 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7968 -106.5687 -120.4908 -0.8505 1.2648 -1.7233

JOB |

Energies

Energy Value Units
SCF Done: -1112.40309375 Eh
Zero-point correction 0.348745 Eh
Thermal correction to Energy 0.369541 Eh
Thermal correction to Enthalpy 0.370485 Eh
Thermal correction to Gibbs Free Energy 0.293593 Eh
Sum of electronic and zero-point Energies -1112.054349 Eh
Sum of electronic and thermal Energies -1112.033553 Eh
Sum of electronic and thermal Enthalpies -1112.032608 Eh
Sum of electronic and thermal Free Energies -1112.109501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -1.7066 -1.2765 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4916 -106.9961 -120.3914 0.2895 0.6100 2.2739

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