GENERAL INFO

Title: 000267968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N4O4
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: -2016.01406609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6176 2.9227 0.0512 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7233 -170.7463 -152.9800 -21.7843 -8.5605 5.0242

JOB |

Energies

Energy Value Units
SCF Done: -2016.01409067 Eh
Zero-point correction 0.235614 Eh
Thermal correction to Energy 0.257151 Eh
Thermal correction to Enthalpy 0.258095 Eh
Thermal correction to Gibbs Free Energy 0.179951 Eh
Sum of electronic and zero-point Energies -2015.778476 Eh
Sum of electronic and thermal Energies -2015.756940 Eh
Sum of electronic and thermal Enthalpies -2015.755996 Eh
Sum of electronic and thermal Free Energies -2015.834140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5622 -2.7282 1.1309 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1432 -170.9047 -150.7120 -19.4135 14.6851 1.1599

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