GENERAL INFO

Title: 000222419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N4S3
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: -1883.60425339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9829 2.1487 0.7979 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3928 -138.1675 -144.3784 0.3400 -0.2943 0.4352

JOB |

Energies

Energy Value Units
SCF Done: -1883.60416494 Eh
Zero-point correction 0.351355 Eh
Thermal correction to Energy 0.376232 Eh
Thermal correction to Enthalpy 0.377177 Eh
Thermal correction to Gibbs Free Energy 0.292342 Eh
Sum of electronic and zero-point Energies -1883.252810 Eh
Sum of electronic and thermal Energies -1883.227933 Eh
Sum of electronic and thermal Enthalpies -1883.226988 Eh
Sum of electronic and thermal Free Energies -1883.311823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9979 2.0447 -1.0223 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3438 -138.5389 -141.9237 -0.0254 0.1762 -3.3784

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