GENERAL INFO

Title: 000250668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN5O2
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: -1309.48707544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.7633 1.0826 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5267 -135.5630 -114.0661 0.9251 2.7488 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -1309.48707092 Eh
Zero-point correction 0.230526 Eh
Thermal correction to Energy 0.246869 Eh
Thermal correction to Enthalpy 0.247813 Eh
Thermal correction to Gibbs Free Energy 0.183895 Eh
Sum of electronic and zero-point Energies -1309.256545 Eh
Sum of electronic and thermal Energies -1309.240202 Eh
Sum of electronic and thermal Enthalpies -1309.239257 Eh
Sum of electronic and thermal Free Energies -1309.303176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -3.8846 0.5929 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6242 -133.2710 -113.8485 4.7039 4.5638 -2.1791

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