GENERAL INFO

Title: 000078883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 4 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: -1278.73887597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6181 -8.7140 5.4352 12.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7186 -107.0990 -151.5423 -18.1413 21.9808 16.9142

JOB |

Energies

Energy Value Units
SCF Done: -1278.73877046 Eh
Zero-point correction 0.359887 Eh
Thermal correction to Energy 0.381282 Eh
Thermal correction to Enthalpy 0.382226 Eh
Thermal correction to Gibbs Free Energy 0.308484 Eh
Sum of electronic and zero-point Energies -1278.378884 Eh
Sum of electronic and thermal Energies -1278.357489 Eh
Sum of electronic and thermal Enthalpies -1278.356545 Eh
Sum of electronic and thermal Free Energies -1278.430286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2176 -9.4547 4.6087 12.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0005 -132.8440 -118.7218 -32.0572 13.4212 12.3482

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