GENERAL INFO

Title: 000286561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N8O5
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: -2506.31486788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -2.6034 5.1245 5.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2846 -210.9535 -221.7263 28.9516 -5.6741 -5.5419

JOB |

Energies

Energy Value Units
SCF Done: -2506.31473600 Eh
Zero-point correction 0.398665 Eh
Thermal correction to Energy 0.430253 Eh
Thermal correction to Enthalpy 0.431197 Eh
Thermal correction to Gibbs Free Energy 0.335518 Eh
Sum of electronic and zero-point Energies -2505.916071 Eh
Sum of electronic and thermal Energies -2505.884483 Eh
Sum of electronic and thermal Enthalpies -2505.883539 Eh
Sum of electronic and thermal Free Energies -2505.979218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0640 -2.4146 -4.9047 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4864 -231.6093 -221.9163 -12.4516 -6.9176 3.1833

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