GENERAL INFO

Title: 000049235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29868
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: -1279.95401878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9620 1.3129 -0.3121 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9104 -128.1169 -134.1190 0.7566 7.8049 1.6034

JOB |

Energies

Energy Value Units
SCF Done: -1279.95399013 Eh
Zero-point correction 0.366567 Eh
Thermal correction to Energy 0.389250 Eh
Thermal correction to Enthalpy 0.390194 Eh
Thermal correction to Gibbs Free Energy 0.312071 Eh
Sum of electronic and zero-point Energies -1279.587423 Eh
Sum of electronic and thermal Energies -1279.564741 Eh
Sum of electronic and thermal Enthalpies -1279.563796 Eh
Sum of electronic and thermal Free Energies -1279.641919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1996 1.1421 0.0407 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4558 -129.3743 -133.1821 -1.6344 7.0593 4.2848

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