GENERAL INFO

Title: 000259009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160563
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: -1137.20811587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 2.2599 -0.1982 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9558 -108.1168 -116.0551 0.4467 -0.0113 -0.5062

JOB |

Energies

Energy Value Units
SCF Done: -1137.20811421 Eh
Zero-point correction 0.190461 Eh
Thermal correction to Energy 0.204483 Eh
Thermal correction to Enthalpy 0.205427 Eh
Thermal correction to Gibbs Free Energy 0.147485 Eh
Sum of electronic and zero-point Energies -1137.017653 Eh
Sum of electronic and thermal Energies -1137.003631 Eh
Sum of electronic and thermal Enthalpies -1137.002687 Eh
Sum of electronic and thermal Free Energies -1137.060629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6206 2.2896 0.0009 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9556 -108.4295 -116.0827 0.9473 0.0399 0.0472

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