GENERAL INFO

Title: 000029372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.00095575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 1.6661 0.1740 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6686 -71.5171 -79.8191 -2.0853 3.7370 2.3042

JOB |

Energies

Energy Value Units
SCF Done: -1142.00092240 Eh
Zero-point correction 0.196670 Eh
Thermal correction to Energy 0.210155 Eh
Thermal correction to Enthalpy 0.211099 Eh
Thermal correction to Gibbs Free Energy 0.154889 Eh
Sum of electronic and zero-point Energies -1141.804252 Eh
Sum of electronic and thermal Energies -1141.790768 Eh
Sum of electronic and thermal Enthalpies -1141.789823 Eh
Sum of electronic and thermal Free Energies -1141.846034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3202 -1.4416 -0.0356 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2325 -71.3362 -79.7549 3.9640 -3.3245 2.2946

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