GENERAL INFO

Title: 000235223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3OS
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: -1137.27868105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4217 5.6129 -1.8421 7.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5163 -112.5625 -115.4220 6.8975 -3.0076 -1.7213

JOB |

Energies

Energy Value Units
SCF Done: -1137.27868063 Eh
Zero-point correction 0.193445 Eh
Thermal correction to Energy 0.208075 Eh
Thermal correction to Enthalpy 0.209019 Eh
Thermal correction to Gibbs Free Energy 0.150486 Eh
Sum of electronic and zero-point Energies -1137.085235 Eh
Sum of electronic and thermal Energies -1137.070605 Eh
Sum of electronic and thermal Enthalpies -1137.069661 Eh
Sum of electronic and thermal Free Energies -1137.128194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8925 -6.2685 -0.0418 7.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0233 -110.9117 -116.1668 -8.2110 -0.1946 -0.2134

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