GENERAL INFO

Title: 000283167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180399
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: -1138.46130659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0138 1.3240 0.0010 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3375 -111.9219 -105.2466 12.1846 -0.0017 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1138.46131380 Eh
Zero-point correction 0.214118 Eh
Thermal correction to Energy 0.229745 Eh
Thermal correction to Enthalpy 0.230689 Eh
Thermal correction to Gibbs Free Energy 0.167897 Eh
Sum of electronic and zero-point Energies -1138.247195 Eh
Sum of electronic and thermal Energies -1138.231569 Eh
Sum of electronic and thermal Enthalpies -1138.230625 Eh
Sum of electronic and thermal Free Energies -1138.293416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9898 -1.3420 0.0010 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8916 -112.5113 -105.2467 11.9638 0.0018 0.0021

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