GENERAL INFO

Title: 000214729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2N5O2
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: -1921.03298991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 -0.1003 0.5049 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7228 -169.5623 -155.4667 3.5932 -3.5870 1.5772

JOB |

Energies

Energy Value Units
SCF Done: -1921.03303364 Eh
Zero-point correction 0.243489 Eh
Thermal correction to Energy 0.264145 Eh
Thermal correction to Enthalpy 0.265089 Eh
Thermal correction to Gibbs Free Energy 0.191146 Eh
Sum of electronic and zero-point Energies -1920.789544 Eh
Sum of electronic and thermal Energies -1920.768889 Eh
Sum of electronic and thermal Enthalpies -1920.767945 Eh
Sum of electronic and thermal Free Energies -1920.841887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 0.2452 -0.4994 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4401 -169.2944 -155.7070 4.1360 -3.2058 -2.8557

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