GENERAL INFO

Title: 000108592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -1126.30562851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1497 -0.9178 0.3447 0.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6674 -120.0756 -109.9962 0.8127 2.5723 2.1457

JOB |

Energies

Energy Value Units
SCF Done: -1126.30563321 Eh
Zero-point correction 0.308785 Eh
Thermal correction to Energy 0.327952 Eh
Thermal correction to Enthalpy 0.328897 Eh
Thermal correction to Gibbs Free Energy 0.258135 Eh
Sum of electronic and zero-point Energies -1125.996849 Eh
Sum of electronic and thermal Energies -1125.977681 Eh
Sum of electronic and thermal Enthalpies -1125.976737 Eh
Sum of electronic and thermal Free Energies -1126.047498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1432 -0.9082 -0.3723 0.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6341 -120.2269 -110.1633 -0.8669 2.5675 -2.4855

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