GENERAL INFO

Title: 000004224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 5 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: -1428.78393330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6074 -0.5668 -6.0657 6.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0548 -154.9371 -152.5387 -10.7682 -6.7096 1.3622

JOB |

Energies

Energy Value Units
SCF Done: -1428.78390932 Eh
Zero-point correction 0.348460 Eh
Thermal correction to Energy 0.373659 Eh
Thermal correction to Enthalpy 0.374604 Eh
Thermal correction to Gibbs Free Energy 0.291421 Eh
Sum of electronic and zero-point Energies -1428.435449 Eh
Sum of electronic and thermal Energies -1428.410250 Eh
Sum of electronic and thermal Enthalpies -1428.409306 Eh
Sum of electronic and thermal Free Energies -1428.492489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0007 3.2736 -2.8617 6.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0445 -149.6832 -143.5386 -15.7870 -11.2481 5.7561

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