GENERAL INFO

Title: 000283951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O5
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: -1596.19037930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6650 1.8810 -0.2731 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4087 -137.8584 -149.8875 -11.3404 7.1913 -12.8110

JOB |

Energies

Energy Value Units
SCF Done: -1596.19037715 Eh
Zero-point correction 0.286513 Eh
Thermal correction to Energy 0.309338 Eh
Thermal correction to Enthalpy 0.310282 Eh
Thermal correction to Gibbs Free Energy 0.229208 Eh
Sum of electronic and zero-point Energies -1595.903864 Eh
Sum of electronic and thermal Energies -1595.881039 Eh
Sum of electronic and thermal Enthalpies -1595.880095 Eh
Sum of electronic and thermal Free Energies -1595.961169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7867 1.4780 -0.2031 5.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9001 -135.1335 -150.9136 -7.7311 5.8053 -12.7436

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