GENERAL INFO

Title: 000105889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 3 N 5 O 2
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: -2380.29977289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9054 2.7926 -3.7430 10.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6524 -160.8097 -166.0275 -16.4470 30.1106 -4.2200

JOB |

Energies

Energy Value Units
SCF Done: -2380.29974992 Eh
Zero-point correction 0.229291 Eh
Thermal correction to Energy 0.252994 Eh
Thermal correction to Enthalpy 0.253939 Eh
Thermal correction to Gibbs Free Energy 0.171151 Eh
Sum of electronic and zero-point Energies -2380.070459 Eh
Sum of electronic and thermal Energies -2380.046756 Eh
Sum of electronic and thermal Enthalpies -2380.045811 Eh
Sum of electronic and thermal Free Energies -2380.128599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7653 2.3857 4.3104 10.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8502 -161.5367 -162.4562 10.4077 32.4026 6.2913

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