GENERAL INFO

Title: 000064347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 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: -975.970773814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4908 0.7875 -0.8368 2.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8447 -101.1891 -99.9668 7.3687 -2.7386 3.6681

JOB |

Energies

Energy Value Units
SCF Done: -975.970462300 Eh
Zero-point correction 0.302584 Eh
Thermal correction to Energy 0.315813 Eh
Thermal correction to Enthalpy 0.316757 Eh
Thermal correction to Gibbs Free Energy 0.262903 Eh
Sum of electronic and zero-point Energies -975.667878 Eh
Sum of electronic and thermal Energies -975.654649 Eh
Sum of electronic and thermal Enthalpies -975.653705 Eh
Sum of electronic and thermal Free Energies -975.707560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2205 1.5166 0.5388 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6447 -100.0908 -97.3292 -10.7606 0.1024 -1.1128

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