GENERAL INFO

Title: 000276027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.04209680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7101 -0.3275 -0.1172 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5469 -125.0818 -117.2527 7.8037 11.1518 -10.4009

JOB |

Energies

Energy Value Units
SCF Done: -1311.04212047 Eh
Zero-point correction 0.196696 Eh
Thermal correction to Energy 0.214281 Eh
Thermal correction to Enthalpy 0.215225 Eh
Thermal correction to Gibbs Free Energy 0.147432 Eh
Sum of electronic and zero-point Energies -1310.845424 Eh
Sum of electronic and thermal Energies -1310.827840 Eh
Sum of electronic and thermal Enthalpies -1310.826895 Eh
Sum of electronic and thermal Free Energies -1310.894688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7209 0.1931 0.1678 2.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4980 -130.6239 -110.6717 -16.0426 0.2858 1.1026

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