GENERAL INFO

Title: 000108144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -2457.76575037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 0.5841 2.3512 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9974 -183.6976 -176.6366 4.0273 -0.5536 -12.2660

JOB |

Energies

Energy Value Units
SCF Done: -2457.76572852 Eh
Zero-point correction 0.266802 Eh
Thermal correction to Energy 0.291796 Eh
Thermal correction to Enthalpy 0.292740 Eh
Thermal correction to Gibbs Free Energy 0.206209 Eh
Sum of electronic and zero-point Energies -2457.498927 Eh
Sum of electronic and thermal Energies -2457.473933 Eh
Sum of electronic and thermal Enthalpies -2457.472989 Eh
Sum of electronic and thermal Free Energies -2457.559520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4563 0.5475 -2.4166 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3236 -183.4111 -177.3168 -2.6160 -1.9295 12.7598

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