GENERAL INFO

Title: 000290694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O4
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: -1460.91195303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5985 -3.0623 -0.7202 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1069 -131.5997 -129.4644 -9.7313 -4.4192 8.8587

JOB |

Energies

Energy Value Units
SCF Done: -1460.91190516 Eh
Zero-point correction 0.261608 Eh
Thermal correction to Energy 0.281669 Eh
Thermal correction to Enthalpy 0.282613 Eh
Thermal correction to Gibbs Free Energy 0.210909 Eh
Sum of electronic and zero-point Energies -1460.650297 Eh
Sum of electronic and thermal Energies -1460.630236 Eh
Sum of electronic and thermal Enthalpies -1460.629292 Eh
Sum of electronic and thermal Free Energies -1460.700996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4696 -2.8036 1.8626 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1851 -135.2728 -124.3494 8.6176 -6.0929 -7.1092

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