GENERAL INFO

Title: 000263810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN4O4
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: -1484.01351486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2941 -1.1176 1.9799 10.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8902 -154.2851 -135.5420 3.3963 -1.0614 2.0636

JOB |

Energies

Energy Value Units
SCF Done: -1484.01345700 Eh
Zero-point correction 0.294595 Eh
Thermal correction to Energy 0.316381 Eh
Thermal correction to Enthalpy 0.317325 Eh
Thermal correction to Gibbs Free Energy 0.242906 Eh
Sum of electronic and zero-point Energies -1483.718862 Eh
Sum of electronic and thermal Energies -1483.697076 Eh
Sum of electronic and thermal Enthalpies -1483.696132 Eh
Sum of electronic and thermal Free Energies -1483.770551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2205 1.8290 1.8269 10.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0434 -153.7688 -135.1226 4.1381 0.9478 -0.3448

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