GENERAL INFO

Title: 000004399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 7 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: -1580.53209261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3273 4.6392 -3.2877 5.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3054 -152.9354 -149.9265 6.1218 1.1916 -2.5506

JOB |

Energies

Energy Value Units
SCF Done: -1580.53193981 Eh
Zero-point correction 0.379157 Eh
Thermal correction to Energy 0.407134 Eh
Thermal correction to Enthalpy 0.408078 Eh
Thermal correction to Gibbs Free Energy 0.316214 Eh
Sum of electronic and zero-point Energies -1580.152783 Eh
Sum of electronic and thermal Energies -1580.124806 Eh
Sum of electronic and thermal Enthalpies -1580.123862 Eh
Sum of electronic and thermal Free Energies -1580.215726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0003 -4.9814 2.2996 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0648 -153.0440 -152.6847 -4.1569 -2.6915 -1.6044

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