GENERAL INFO

Title: 000058087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 N 4 O 6
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: -1743.72430269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1906 2.1597 1.3177 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8790 -169.3542 -165.0424 36.6658 7.6415 7.3195

JOB |

Energies

Energy Value Units
SCF Done: -1743.72427530 Eh
Zero-point correction 0.231948 Eh
Thermal correction to Energy 0.254540 Eh
Thermal correction to Enthalpy 0.255484 Eh
Thermal correction to Gibbs Free Energy 0.175893 Eh
Sum of electronic and zero-point Energies -1743.492328 Eh
Sum of electronic and thermal Energies -1743.469735 Eh
Sum of electronic and thermal Enthalpies -1743.468791 Eh
Sum of electronic and thermal Free Energies -1743.548382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0665 2.2370 1.2948 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6169 -164.4394 -165.2259 37.2843 6.5283 7.8273

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