GENERAL INFO

Title: 000210335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1623.82817943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2855 -2.8684 0.2420 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9540 -139.0006 -130.2392 4.2388 4.4506 -2.9420

JOB |

Energies

Energy Value Units
SCF Done: -1623.82817449 Eh
Zero-point correction 0.384054 Eh
Thermal correction to Energy 0.410980 Eh
Thermal correction to Enthalpy 0.411925 Eh
Thermal correction to Gibbs Free Energy 0.319615 Eh
Sum of electronic and zero-point Energies -1623.444120 Eh
Sum of electronic and thermal Energies -1623.417194 Eh
Sum of electronic and thermal Enthalpies -1623.416250 Eh
Sum of electronic and thermal Free Energies -1623.508560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2801 0.7505 2.7898 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0441 -133.0398 -136.2677 6.0232 4.1814 -5.0250

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