GENERAL INFO

Title: 000183467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1331.77160729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3543 -1.9088 -1.3960 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0208 -124.4762 -119.9515 -5.5058 -7.4731 -3.3441

JOB |

Energies

Energy Value Units
SCF Done: -1331.77160468 Eh
Zero-point correction 0.262664 Eh
Thermal correction to Energy 0.281794 Eh
Thermal correction to Enthalpy 0.282739 Eh
Thermal correction to Gibbs Free Energy 0.214884 Eh
Sum of electronic and zero-point Energies -1331.508940 Eh
Sum of electronic and thermal Energies -1331.489810 Eh
Sum of electronic and thermal Enthalpies -1331.488866 Eh
Sum of electronic and thermal Free Energies -1331.556720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 1.8266 1.5093 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6333 -125.2682 -119.6075 4.8915 7.1584 -3.8667

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