GENERAL INFO

Title: 000121612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 4 S 2
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: -1621.69055867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 -0.3177 -1.2691 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3622 -127.9902 -135.1522 -0.1134 -4.1420 4.7346

JOB |

Energies

Energy Value Units
SCF Done: -1621.69055046 Eh
Zero-point correction 0.341372 Eh
Thermal correction to Energy 0.365823 Eh
Thermal correction to Enthalpy 0.366767 Eh
Thermal correction to Gibbs Free Energy 0.285515 Eh
Sum of electronic and zero-point Energies -1621.349179 Eh
Sum of electronic and thermal Energies -1621.324727 Eh
Sum of electronic and thermal Enthalpies -1621.323783 Eh
Sum of electronic and thermal Free Energies -1621.405035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 -0.1073 1.3334 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4322 -131.5488 -131.7324 -0.8498 3.2908 6.6804

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