GENERAL INFO

Title: 000128771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 4 O 3
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: -1330.52604951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5961 1.8441 1.8903 7.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0251 -124.8222 -118.6841 18.1532 6.8924 -2.6258

JOB |

Energies

Energy Value Units
SCF Done: -1330.52604279 Eh
Zero-point correction 0.241744 Eh
Thermal correction to Energy 0.258969 Eh
Thermal correction to Enthalpy 0.259913 Eh
Thermal correction to Gibbs Free Energy 0.195596 Eh
Sum of electronic and zero-point Energies -1330.284299 Eh
Sum of electronic and thermal Energies -1330.267074 Eh
Sum of electronic and thermal Enthalpies -1330.266130 Eh
Sum of electronic and thermal Free Energies -1330.330447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5378 -1.7294 -2.1799 7.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3003 -123.7912 -118.6011 -18.3170 -7.8258 -2.1251

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