GENERAL INFO

Title: 000274848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2S
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: -1008.04651981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4605 -1.4626 0.0714 2.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4223 -86.6636 -104.9504 5.2340 0.4999 0.3179

JOB |

Energies

Energy Value Units
SCF Done: -1008.04652642 Eh
Zero-point correction 0.198236 Eh
Thermal correction to Energy 0.210170 Eh
Thermal correction to Enthalpy 0.211114 Eh
Thermal correction to Gibbs Free Energy 0.160035 Eh
Sum of electronic and zero-point Energies -1007.848290 Eh
Sum of electronic and thermal Energies -1007.836356 Eh
Sum of electronic and thermal Enthalpies -1007.835412 Eh
Sum of electronic and thermal Free Energies -1007.886492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 1.5124 -0.0645 2.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2664 -86.5226 -104.9320 -5.2766 -0.6147 0.5428

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