GENERAL INFO

Title: 000061285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2 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: -1031.55158717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3208 -6.1617 2.2894 7.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7586 -110.9471 -98.0233 -1.3409 0.4570 5.0966

JOB |

Energies

Energy Value Units
SCF Done: -1031.55157894 Eh
Zero-point correction 0.259738 Eh
Thermal correction to Energy 0.277274 Eh
Thermal correction to Enthalpy 0.278218 Eh
Thermal correction to Gibbs Free Energy 0.211718 Eh
Sum of electronic and zero-point Energies -1031.291841 Eh
Sum of electronic and thermal Energies -1031.274305 Eh
Sum of electronic and thermal Enthalpies -1031.273361 Eh
Sum of electronic and thermal Free Energies -1031.339861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3284 -6.2076 -2.1500 7.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7090 -110.5271 -97.7032 0.2318 0.0204 -4.5489

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