GENERAL INFO

Title: 000286564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN6O3
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: -1670.55952415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9024 1.6772 -3.1810 6.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4910 -163.4058 -177.7592 13.8761 -19.3082 7.1161

JOB |

Energies

Energy Value Units
SCF Done: -1670.55940877 Eh
Zero-point correction 0.332169 Eh
Thermal correction to Energy 0.355338 Eh
Thermal correction to Enthalpy 0.356282 Eh
Thermal correction to Gibbs Free Energy 0.274732 Eh
Sum of electronic and zero-point Energies -1670.227239 Eh
Sum of electronic and thermal Energies -1670.204071 Eh
Sum of electronic and thermal Enthalpies -1670.203126 Eh
Sum of electronic and thermal Free Energies -1670.284677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9010 -3.5978 0.0062 6.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4662 -181.6915 -161.0656 -24.7469 -0.1461 2.1315

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