GENERAL INFO

Title: 000208536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121986
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: -1279.70596448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6219 7.0394 0.3423 7.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8818 -140.4256 -127.4803 -1.8997 -10.5024 -4.3209

JOB |

Energies

Energy Value Units
SCF Done: -1279.70597566 Eh
Zero-point correction 0.363563 Eh
Thermal correction to Energy 0.386880 Eh
Thermal correction to Enthalpy 0.387825 Eh
Thermal correction to Gibbs Free Energy 0.308312 Eh
Sum of electronic and zero-point Energies -1279.342413 Eh
Sum of electronic and thermal Energies -1279.319095 Eh
Sum of electronic and thermal Enthalpies -1279.318151 Eh
Sum of electronic and thermal Free Energies -1279.397664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9312 5.8268 3.1227 7.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0574 -134.3001 -134.4322 -1.1269 -11.3028 -6.2902

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