GENERAL INFO

Title: 000245680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3O4
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: -1425.15956258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1015 1.8839 0.2988 9.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2407 -144.7120 -124.9896 -8.0377 -0.4045 -2.1160

JOB |

Energies

Energy Value Units
SCF Done: -1425.15957372 Eh
Zero-point correction 0.214222 Eh
Thermal correction to Energy 0.232960 Eh
Thermal correction to Enthalpy 0.233904 Eh
Thermal correction to Gibbs Free Energy 0.163861 Eh
Sum of electronic and zero-point Energies -1424.945352 Eh
Sum of electronic and thermal Energies -1424.926614 Eh
Sum of electronic and thermal Enthalpies -1424.925670 Eh
Sum of electronic and thermal Free Energies -1424.995713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0909 -1.8917 -0.5075 9.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0203 -144.9534 -125.3478 6.7536 0.6019 -3.3999

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