GENERAL INFO

Title: 000210276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3 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: -1508.25400236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5553 0.8303 0.6937 5.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8092 -119.9352 -121.5395 8.8864 0.2682 -3.7282

JOB |

Energies

Energy Value Units
SCF Done: -1508.25385541 Eh
Zero-point correction 0.333711 Eh
Thermal correction to Energy 0.355311 Eh
Thermal correction to Enthalpy 0.356255 Eh
Thermal correction to Gibbs Free Energy 0.276662 Eh
Sum of electronic and zero-point Energies -1507.920145 Eh
Sum of electronic and thermal Energies -1507.898545 Eh
Sum of electronic and thermal Enthalpies -1507.897601 Eh
Sum of electronic and thermal Free Energies -1507.977193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5394 0.0160 -1.1615 5.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2949 -117.1814 -124.6216 -5.7088 6.9001 -1.2550

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