GENERAL INFO

Title: 000287755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2S2
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: -1290.69223952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4817 0.5124 -0.0631 1.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7422 -108.3954 -98.3661 4.4171 0.7294 0.4967

JOB |

Energies

Energy Value Units
SCF Done: -1290.69225177 Eh
Zero-point correction 0.159715 Eh
Thermal correction to Energy 0.170147 Eh
Thermal correction to Enthalpy 0.171092 Eh
Thermal correction to Gibbs Free Energy 0.122742 Eh
Sum of electronic and zero-point Energies -1290.532537 Eh
Sum of electronic and thermal Energies -1290.522104 Eh
Sum of electronic and thermal Enthalpies -1290.521160 Eh
Sum of electronic and thermal Free Energies -1290.569510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 -0.3606 0.0015 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9692 -107.0362 -98.3689 -8.2659 -0.0068 0.0038

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