GENERAL INFO

Title: 000035487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 4 N 5 O 1
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: -2650.52945815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9067 7.0818 -0.0378 7.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4867 -142.0516 -156.2832 -3.1222 0.3063 -0.1131

JOB |

Energies

Energy Value Units
SCF Done: -2650.52943630 Eh
Zero-point correction 0.200594 Eh
Thermal correction to Energy 0.219548 Eh
Thermal correction to Enthalpy 0.220492 Eh
Thermal correction to Gibbs Free Energy 0.150964 Eh
Sum of electronic and zero-point Energies -2650.328842 Eh
Sum of electronic and thermal Energies -2650.309888 Eh
Sum of electronic and thermal Enthalpies -2650.308944 Eh
Sum of electronic and thermal Free Energies -2650.378473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3444 7.0116 0.0399 7.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8297 -136.6234 -156.2820 -1.8167 0.2727 0.1630

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