GENERAL INFO

Title: 000029034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 4 O 6
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: -1787.86264077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7200 -1.9606 0.3709 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1012 -175.5937 -167.0619 7.8620 12.5739 20.4892

JOB |

Energies

Energy Value Units
SCF Done: -1787.86260232 Eh
Zero-point correction 0.352672 Eh
Thermal correction to Energy 0.380282 Eh
Thermal correction to Enthalpy 0.381226 Eh
Thermal correction to Gibbs Free Energy 0.293453 Eh
Sum of electronic and zero-point Energies -1787.509930 Eh
Sum of electronic and thermal Energies -1787.482320 Eh
Sum of electronic and thermal Enthalpies -1787.481376 Eh
Sum of electronic and thermal Free Energies -1787.569149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5556 2.2656 0.2186 4.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0449 -186.0044 -156.1881 -6.4590 -13.2227 15.2953

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