GENERAL INFO

Title: 000264367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N4O7
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: -2322.42726494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2536 -1.0423 2.6123 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0869 -182.2894 -186.2003 13.1594 6.9759 -4.9689

JOB |

Energies

Energy Value Units
SCF Done: -2322.42723850 Eh
Zero-point correction 0.345155 Eh
Thermal correction to Energy 0.375280 Eh
Thermal correction to Enthalpy 0.376225 Eh
Thermal correction to Gibbs Free Energy 0.277952 Eh
Sum of electronic and zero-point Energies -2322.082083 Eh
Sum of electronic and thermal Energies -2322.051958 Eh
Sum of electronic and thermal Enthalpies -2322.051014 Eh
Sum of electronic and thermal Free Energies -2322.149286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6058 -1.6580 -1.1564 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3185 -181.0637 -187.7990 -14.3013 9.7883 0.9685

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