GENERAL INFO

Title: 000111641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 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: -1920.93343010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6060 4.9361 -3.0066 11.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3402 -147.0793 -156.0278 -25.6680 23.2608 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -1920.93342873 Eh
Zero-point correction 0.239425 Eh
Thermal correction to Energy 0.261698 Eh
Thermal correction to Enthalpy 0.262642 Eh
Thermal correction to Gibbs Free Energy 0.183001 Eh
Sum of electronic and zero-point Energies -1920.694004 Eh
Sum of electronic and thermal Energies -1920.671731 Eh
Sum of electronic and thermal Enthalpies -1920.670787 Eh
Sum of electronic and thermal Free Energies -1920.750428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6637 -5.0737 -2.5590 11.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9707 -145.4794 -155.6420 -30.8865 -20.2540 -1.0423

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