GENERAL INFO

Title: 000146039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 3 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: -1202.52639658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6841 -2.1783 2.5712 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3701 -125.3673 -118.0547 -5.5132 -3.4594 0.6966

JOB |

Energies

Energy Value Units
SCF Done: -1202.52639594 Eh
Zero-point correction 0.331584 Eh
Thermal correction to Energy 0.351985 Eh
Thermal correction to Enthalpy 0.352929 Eh
Thermal correction to Gibbs Free Energy 0.283562 Eh
Sum of electronic and zero-point Energies -1202.194812 Eh
Sum of electronic and thermal Energies -1202.174411 Eh
Sum of electronic and thermal Enthalpies -1202.173467 Eh
Sum of electronic and thermal Free Energies -1202.242834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8150 3.2522 -0.7661 3.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0958 -122.3396 -118.5973 2.5619 8.2627 -1.9351

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