GENERAL INFO

Title: 000005253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1201.22539624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8368 3.6007 0.3757 8.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6619 -114.7984 -114.8299 -1.6075 19.9304 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -1201.22529706 Eh
Zero-point correction 0.307200 Eh
Thermal correction to Energy 0.328201 Eh
Thermal correction to Enthalpy 0.329145 Eh
Thermal correction to Gibbs Free Energy 0.254308 Eh
Sum of electronic and zero-point Energies -1200.918097 Eh
Sum of electronic and thermal Energies -1200.897096 Eh
Sum of electronic and thermal Enthalpies -1200.896152 Eh
Sum of electronic and thermal Free Energies -1200.970989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7785 3.5533 -1.1824 8.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7670 -117.8742 -113.3179 4.7930 20.0825 -5.1002

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