GENERAL INFO

Title: 000045793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1373.10293619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3905 0.6841 -0.5193 10.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9954 -97.7075 -107.4795 -2.6756 -10.9614 -1.0969

JOB |

Energies

Energy Value Units
SCF Done: -1373.10284940 Eh
Zero-point correction 0.291321 Eh
Thermal correction to Energy 0.309942 Eh
Thermal correction to Enthalpy 0.310886 Eh
Thermal correction to Gibbs Free Energy 0.243220 Eh
Sum of electronic and zero-point Energies -1372.811528 Eh
Sum of electronic and thermal Energies -1372.792907 Eh
Sum of electronic and thermal Enthalpies -1372.791963 Eh
Sum of electronic and thermal Free Energies -1372.859629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3558 -0.6832 0.1851 11.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
11.7717 -103.3661 -102.2821 8.3000 -2.5266 5.3322

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