GENERAL INFO

Title: 000295504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189823
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: -1538.26032077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 1.1644 -3.9490 4.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2724 -145.2880 -145.1478 23.5775 -5.7820 -5.9608

JOB |

Energies

Energy Value Units
SCF Done: -1538.26020372 Eh
Zero-point correction 0.294838 Eh
Thermal correction to Energy 0.315971 Eh
Thermal correction to Enthalpy 0.316915 Eh
Thermal correction to Gibbs Free Energy 0.243213 Eh
Sum of electronic and zero-point Energies -1537.965366 Eh
Sum of electronic and thermal Energies -1537.944233 Eh
Sum of electronic and thermal Enthalpies -1537.943289 Eh
Sum of electronic and thermal Free Energies -1538.016990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 -2.1486 -3.3547 4.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3269 -145.0095 -146.6807 22.2436 2.0046 9.2200

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