GENERAL INFO

Title: 000288587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N6S2
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: -1897.14771982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -3.6363 -0.0197 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9065 -154.2019 -183.4139 0.0383 -4.6367 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1897.14771953 Eh
Zero-point correction 0.369718 Eh
Thermal correction to Energy 0.395078 Eh
Thermal correction to Enthalpy 0.396022 Eh
Thermal correction to Gibbs Free Energy 0.307742 Eh
Sum of electronic and zero-point Energies -1896.778002 Eh
Sum of electronic and thermal Energies -1896.752642 Eh
Sum of electronic and thermal Enthalpies -1896.751698 Eh
Sum of electronic and thermal Free Energies -1896.839977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -3.6363 -0.0130 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9088 -155.5861 -183.4118 0.0317 -4.6321 0.0704

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