GENERAL INFO

Title: 000162548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 6 O 4
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: -1745.68877988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9601 2.4362 -2.4350 8.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2550 -174.5865 -172.3447 24.0491 5.7206 6.1160

JOB |

Energies

Energy Value Units
SCF Done: -1745.68877937 Eh
Zero-point correction 0.334128 Eh
Thermal correction to Energy 0.358518 Eh
Thermal correction to Enthalpy 0.359462 Eh
Thermal correction to Gibbs Free Energy 0.276550 Eh
Sum of electronic and zero-point Energies -1745.354651 Eh
Sum of electronic and thermal Energies -1745.330262 Eh
Sum of electronic and thermal Enthalpies -1745.329317 Eh
Sum of electronic and thermal Free Energies -1745.412230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5274 2.8800 3.2050 8.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4394 -168.4845 -173.4571 -26.8281 2.3343 -3.8219

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