GENERAL INFO

Title: 000238043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4O7
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: -1823.81142816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 -6.6819 0.7279 7.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0755 -184.8962 -170.7785 21.1775 -7.6254 4.2617

JOB |

Energies

Energy Value Units
SCF Done: -1823.81148598 Eh
Zero-point correction 0.331425 Eh
Thermal correction to Energy 0.356383 Eh
Thermal correction to Enthalpy 0.357327 Eh
Thermal correction to Gibbs Free Energy 0.275924 Eh
Sum of electronic and zero-point Energies -1823.480061 Eh
Sum of electronic and thermal Energies -1823.455103 Eh
Sum of electronic and thermal Enthalpies -1823.454159 Eh
Sum of electronic and thermal Free Energies -1823.535562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6705 6.7900 0.6417 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0275 -186.0477 -169.5876 -20.5746 2.7040 0.0874

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