GENERAL INFO

Title: 000264886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN4O7
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1863.05302583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9236 0.3115 1.2319 6.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3396 -175.1724 -173.6142 12.3731 -7.2782 -8.8949

JOB |

Energies

Energy Value Units
SCF Done: -1863.05298744 Eh
Zero-point correction 0.355100 Eh
Thermal correction to Energy 0.382884 Eh
Thermal correction to Enthalpy 0.383829 Eh
Thermal correction to Gibbs Free Energy 0.292540 Eh
Sum of electronic and zero-point Energies -1862.697887 Eh
Sum of electronic and thermal Energies -1862.670103 Eh
Sum of electronic and thermal Enthalpies -1862.669159 Eh
Sum of electronic and thermal Free Energies -1862.760448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2395 2.6048 -1.5712 6.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0042 -179.2998 -168.6129 9.8102 1.9488 -10.8429

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