GENERAL INFO

Title: 000228456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6S2
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: -1592.64865109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4399 1.1037 -0.4351 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1864 -127.8053 -129.1056 -3.9586 -8.5408 1.8644

JOB |

Energies

Energy Value Units
SCF Done: -1592.64862913 Eh
Zero-point correction 0.321741 Eh
Thermal correction to Energy 0.342931 Eh
Thermal correction to Enthalpy 0.343875 Eh
Thermal correction to Gibbs Free Energy 0.271110 Eh
Sum of electronic and zero-point Energies -1592.326888 Eh
Sum of electronic and thermal Energies -1592.305698 Eh
Sum of electronic and thermal Enthalpies -1592.304754 Eh
Sum of electronic and thermal Free Energies -1592.377519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7756 0.9093 0.4164 1.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7078 -130.1274 -127.0925 4.7009 -8.2538 -0.0136

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