GENERAL INFO

Title: 000282319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O4
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: -1351.51870086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2571 0.9508 -0.9485 5.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2116 -119.9152 -120.1838 -8.2734 5.4664 4.0565

JOB |

Energies

Energy Value Units
SCF Done: -1351.51869158 Eh
Zero-point correction 0.247318 Eh
Thermal correction to Energy 0.267387 Eh
Thermal correction to Enthalpy 0.268331 Eh
Thermal correction to Gibbs Free Energy 0.194879 Eh
Sum of electronic and zero-point Energies -1351.271374 Eh
Sum of electronic and thermal Energies -1351.251304 Eh
Sum of electronic and thermal Enthalpies -1351.250360 Eh
Sum of electronic and thermal Free Energies -1351.323812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1200 -1.5064 -0.9765 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6147 -119.0934 -118.9450 -9.6899 -5.8237 -3.1959

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