GENERAL INFO

Title: 000290239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2OS
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: -1083.22510345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4054 -0.3922 0.0334 2.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8554 -108.9229 -110.0716 -8.7803 0.6639 -1.2098

JOB |

Energies

Energy Value Units
SCF Done: -1083.22510058 Eh
Zero-point correction 0.199698 Eh
Thermal correction to Energy 0.213840 Eh
Thermal correction to Enthalpy 0.214784 Eh
Thermal correction to Gibbs Free Energy 0.156827 Eh
Sum of electronic and zero-point Energies -1083.025402 Eh
Sum of electronic and thermal Energies -1083.011261 Eh
Sum of electronic and thermal Enthalpies -1083.010317 Eh
Sum of electronic and thermal Free Energies -1083.068274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3836 -0.5104 0.0106 2.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0110 -109.6311 -110.2772 -7.6261 -0.1642 -1.0422

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