GENERAL INFO

Title: 000250410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN5O4
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: -1538.25707774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7532 -1.2992 -1.2147 6.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7513 -133.9027 -147.7526 23.6918 6.9697 6.4799

JOB |

Energies

Energy Value Units
SCF Done: -1538.25704309 Eh
Zero-point correction 0.294970 Eh
Thermal correction to Energy 0.315906 Eh
Thermal correction to Enthalpy 0.316850 Eh
Thermal correction to Gibbs Free Energy 0.244726 Eh
Sum of electronic and zero-point Energies -1537.962073 Eh
Sum of electronic and thermal Energies -1537.941137 Eh
Sum of electronic and thermal Enthalpies -1537.940193 Eh
Sum of electronic and thermal Free Energies -1538.012317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8988 1.0421 -0.2919 6.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8649 -128.5716 -148.9342 23.1412 -3.4393 -6.2625

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