GENERAL INFO

Title: 000252918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3OS
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: -1138.45082979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9036 4.0165 -0.7935 5.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3598 -107.4626 -113.6817 10.6750 -3.1197 -4.1228

JOB |

Energies

Energy Value Units
SCF Done: -1138.45083139 Eh
Zero-point correction 0.215480 Eh
Thermal correction to Energy 0.230933 Eh
Thermal correction to Enthalpy 0.231877 Eh
Thermal correction to Gibbs Free Energy 0.171637 Eh
Sum of electronic and zero-point Energies -1138.235351 Eh
Sum of electronic and thermal Energies -1138.219898 Eh
Sum of electronic and thermal Enthalpies -1138.218954 Eh
Sum of electronic and thermal Free Energies -1138.279195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9380 4.0537 -0.3595 5.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8263 -104.3544 -115.5378 -10.2749 0.8755 1.6756

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