GENERAL INFO

Title: 000253642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N4O7
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: -2283.16843321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6655 -2.9620 6.1648 10.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1867 -180.4785 -185.7789 1.1529 -9.7267 1.3692

JOB |

Energies

Energy Value Units
SCF Done: -2283.16847391 Eh
Zero-point correction 0.316606 Eh
Thermal correction to Energy 0.345420 Eh
Thermal correction to Enthalpy 0.346364 Eh
Thermal correction to Gibbs Free Energy 0.252506 Eh
Sum of electronic and zero-point Energies -2282.851868 Eh
Sum of electronic and thermal Energies -2282.823054 Eh
Sum of electronic and thermal Enthalpies -2282.822110 Eh
Sum of electronic and thermal Free Energies -2282.915968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8061 -1.2418 -2.8005 10.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1337 -180.3201 -176.7898 0.9531 -3.0388 0.7278

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