GENERAL INFO

Title: 000296579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4OS
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: -1654.36727083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 0.6747 -0.1026 0.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3110 -110.9944 -129.1135 -12.2307 0.6861 9.4923

JOB |

Energies

Energy Value Units
SCF Done: -1654.36729458 Eh
Zero-point correction 0.243357 Eh
Thermal correction to Energy 0.263129 Eh
Thermal correction to Enthalpy 0.264073 Eh
Thermal correction to Gibbs Free Energy 0.190888 Eh
Sum of electronic and zero-point Energies -1654.123938 Eh
Sum of electronic and thermal Energies -1654.104166 Eh
Sum of electronic and thermal Enthalpies -1654.103222 Eh
Sum of electronic and thermal Free Energies -1654.176407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8715 -0.4798 0.0655 0.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2855 -104.2236 -130.5014 8.0283 -4.0181 2.7702

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