GENERAL INFO

Title: 000297761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O4
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: -1312.28957956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0338 -7.8752 0.6735 8.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4418 -102.4357 -112.3428 25.7793 -5.7083 -0.7963

JOB |

Energies

Energy Value Units
SCF Done: -1312.28957487 Eh
Zero-point correction 0.221974 Eh
Thermal correction to Energy 0.239892 Eh
Thermal correction to Enthalpy 0.240836 Eh
Thermal correction to Gibbs Free Energy 0.172987 Eh
Sum of electronic and zero-point Energies -1312.067601 Eh
Sum of electronic and thermal Energies -1312.049683 Eh
Sum of electronic and thermal Enthalpies -1312.048738 Eh
Sum of electronic and thermal Free Energies -1312.116587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9239 7.9444 0.4771 8.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0446 -103.2981 -112.3065 -31.0393 1.8158 0.9050

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