GENERAL INFO

Title: 000250327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl2N5O6
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: -2454.81130603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5631 2.6099 6.1510 6.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5253 -176.7014 -234.6502 -0.4419 22.8349 -17.5950

JOB |

Energies

Energy Value Units
SCF Done: -2454.81132140 Eh
Zero-point correction 0.382827 Eh
Thermal correction to Energy 0.415204 Eh
Thermal correction to Enthalpy 0.416148 Eh
Thermal correction to Gibbs Free Energy 0.309748 Eh
Sum of electronic and zero-point Energies -2454.428494 Eh
Sum of electronic and thermal Energies -2454.396118 Eh
Sum of electronic and thermal Enthalpies -2454.395174 Eh
Sum of electronic and thermal Free Energies -2454.501573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2978 -4.1268 5.2774 6.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9502 -190.0576 -218.9656 10.3338 -24.2871 30.0971

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