GENERAL INFO

Title: 000261562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN5O8
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: -2031.55947355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3186 0.3044 -2.8093 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7511 -166.2707 -190.0719 9.4291 3.7239 21.8264

JOB |

Energies

Energy Value Units
SCF Done: -2031.55941098 Eh
Zero-point correction 0.379495 Eh
Thermal correction to Energy 0.412119 Eh
Thermal correction to Enthalpy 0.413063 Eh
Thermal correction to Gibbs Free Energy 0.310112 Eh
Sum of electronic and zero-point Energies -2031.179916 Eh
Sum of electronic and thermal Energies -2031.147292 Eh
Sum of electronic and thermal Enthalpies -2031.146348 Eh
Sum of electronic and thermal Free Energies -2031.249299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5771 0.5011 -2.5433 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6090 -166.7258 -188.5868 -5.5811 1.8911 -22.7452

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