GENERAL INFO

Title: 000237863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2S2
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: -1611.45131554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -7.2499 0.4628 7.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0161 -118.5869 -131.5818 26.6304 -2.9423 13.5841

JOB |

Energies

Energy Value Units
SCF Done: -1611.45130415 Eh
Zero-point correction 0.218231 Eh
Thermal correction to Energy 0.236781 Eh
Thermal correction to Enthalpy 0.237725 Eh
Thermal correction to Gibbs Free Energy 0.169316 Eh
Sum of electronic and zero-point Energies -1611.233073 Eh
Sum of electronic and thermal Energies -1611.214524 Eh
Sum of electronic and thermal Enthalpies -1611.213579 Eh
Sum of electronic and thermal Free Energies -1611.281988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0051 6.1419 -2.8511 7.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7799 -119.6177 -139.4777 -19.9367 9.5054 9.2780

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