GENERAL INFO

Title: 000275674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173511
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: -1290.66470083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0020 3.0888 0.3449 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0076 -104.9807 -96.9641 -7.6430 -0.4989 -1.0378

JOB |

Energies

Energy Value Units
SCF Done: -1290.66467139 Eh
Zero-point correction 0.157240 Eh
Thermal correction to Energy 0.169800 Eh
Thermal correction to Enthalpy 0.170744 Eh
Thermal correction to Gibbs Free Energy 0.116660 Eh
Sum of electronic and zero-point Energies -1290.507432 Eh
Sum of electronic and thermal Energies -1290.494871 Eh
Sum of electronic and thermal Enthalpies -1290.493927 Eh
Sum of electronic and thermal Free Energies -1290.548011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2167 -2.7109 0.3411 5.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6104 -103.9706 -97.0335 -9.9847 0.6620 1.2428

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