GENERAL INFO

Title: 000256616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN4O4
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: -1479.22473260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1271 -0.3977 -0.0004 7.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1644 -142.1189 -134.4862 -3.9912 0.0052 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1479.22472576 Eh
Zero-point correction 0.208390 Eh
Thermal correction to Energy 0.227134 Eh
Thermal correction to Enthalpy 0.228078 Eh
Thermal correction to Gibbs Free Energy 0.158373 Eh
Sum of electronic and zero-point Energies -1479.016336 Eh
Sum of electronic and thermal Energies -1478.997592 Eh
Sum of electronic and thermal Enthalpies -1478.996647 Eh
Sum of electronic and thermal Free Energies -1479.066353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1042 0.6999 0.0004 7.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4860 -141.7631 -134.4861 2.7491 -0.0041 -0.0035

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