GENERAL INFO

Title: 000273014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O4
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: -1442.49298128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3710 0.2537 -0.6543 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5628 -134.2727 -126.9438 4.9437 2.0279 -5.4640

JOB |

Energies

Energy Value Units
SCF Done: -1442.49294646 Eh
Zero-point correction 0.226683 Eh
Thermal correction to Energy 0.244602 Eh
Thermal correction to Enthalpy 0.245546 Eh
Thermal correction to Gibbs Free Energy 0.179770 Eh
Sum of electronic and zero-point Energies -1442.266263 Eh
Sum of electronic and thermal Energies -1442.248344 Eh
Sum of electronic and thermal Enthalpies -1442.247400 Eh
Sum of electronic and thermal Free Energies -1442.313176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3787 -0.2519 0.6080 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2535 -137.1290 -125.9155 -9.2792 0.0132 4.7402

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