GENERAL INFO

Title: 000162712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 S 1
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: -1063.34670173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2970 -4.9838 -0.8345 6.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5918 -96.6462 -105.7927 -17.5805 -5.6383 4.3516

JOB |

Energies

Energy Value Units
SCF Done: -1063.34665726 Eh
Zero-point correction 0.212060 Eh
Thermal correction to Energy 0.226714 Eh
Thermal correction to Enthalpy 0.227658 Eh
Thermal correction to Gibbs Free Energy 0.167953 Eh
Sum of electronic and zero-point Energies -1063.134597 Eh
Sum of electronic and thermal Energies -1063.119944 Eh
Sum of electronic and thermal Enthalpies -1063.118999 Eh
Sum of electronic and thermal Free Energies -1063.178705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4972 3.7932 -3.1287 6.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0809 -103.4367 -100.5787 -11.7733 13.5951 -5.2083

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