GENERAL INFO

Title: 000232543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2S2
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: -1406.00792469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6393 1.0163 -0.5545 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1849 -104.9253 -111.0118 -3.8479 -2.7177 2.7632

JOB |

Energies

Energy Value Units
SCF Done: -1406.00793344 Eh
Zero-point correction 0.196287 Eh
Thermal correction to Energy 0.210850 Eh
Thermal correction to Enthalpy 0.211794 Eh
Thermal correction to Gibbs Free Energy 0.151733 Eh
Sum of electronic and zero-point Energies -1405.811647 Eh
Sum of electronic and thermal Energies -1405.797084 Eh
Sum of electronic and thermal Enthalpies -1405.796140 Eh
Sum of electronic and thermal Free Energies -1405.856200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5890 1.1733 -0.3578 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3888 -109.1967 -106.6035 0.5994 -4.7192 -3.2233

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