GENERAL INFO

Title: 000299110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN5OS
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: -1594.23006808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7289 0.2918 -3.8052 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7368 -123.4234 -116.9802 -2.2780 -5.0413 -0.2153

JOB |

Energies

Energy Value Units
SCF Done: -1594.23006817 Eh
Zero-point correction 0.219283 Eh
Thermal correction to Energy 0.237626 Eh
Thermal correction to Enthalpy 0.238570 Eh
Thermal correction to Gibbs Free Energy 0.169170 Eh
Sum of electronic and zero-point Energies -1594.010785 Eh
Sum of electronic and thermal Energies -1593.992443 Eh
Sum of electronic and thermal Enthalpies -1593.991498 Eh
Sum of electronic and thermal Free Energies -1594.060899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5876 -0.6310 -3.8256 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5357 -122.8655 -116.2691 -0.4536 -3.8200 1.4022

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