GENERAL INFO

Title: 000048740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3 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: -1279.95691899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4738 0.2715 -1.5339 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7326 -125.9166 -138.9921 -3.0564 -3.8124 0.5236

JOB |

Energies

Energy Value Units
SCF Done: -1279.95677241 Eh
Zero-point correction 0.367201 Eh
Thermal correction to Energy 0.390418 Eh
Thermal correction to Enthalpy 0.391362 Eh
Thermal correction to Gibbs Free Energy 0.314563 Eh
Sum of electronic and zero-point Energies -1279.589571 Eh
Sum of electronic and thermal Energies -1279.566355 Eh
Sum of electronic and thermal Enthalpies -1279.565410 Eh
Sum of electronic and thermal Free Energies -1279.642209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5309 -0.0502 1.4990 2.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7605 -125.2095 -139.1209 2.1511 3.3206 0.7158

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