GENERAL INFO

Title: 000264365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163247
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: -2283.16977967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7863 -4.0849 2.4553 7.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4342 -168.4366 -186.9715 -13.5173 4.2397 -2.3348

JOB |

Energies

Energy Value Units
SCF Done: -2283.16979007 Eh
Zero-point correction 0.316498 Eh
Thermal correction to Energy 0.344453 Eh
Thermal correction to Enthalpy 0.345397 Eh
Thermal correction to Gibbs Free Energy 0.253718 Eh
Sum of electronic and zero-point Energies -2282.853293 Eh
Sum of electronic and thermal Energies -2282.825337 Eh
Sum of electronic and thermal Enthalpies -2282.824393 Eh
Sum of electronic and thermal Free Energies -2282.916072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2070 -3.3310 -2.5631 7.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1960 -170.9266 -186.4085 14.8767 9.3680 4.2653

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