GENERAL INFO

Title: 000064030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 4 O 2
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: -1216.08058360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8033 -3.8116 -0.5784 6.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8333 -110.2868 -103.6556 -8.3737 -0.9444 -6.3345

JOB |

Energies

Energy Value Units
SCF Done: -1216.08054155 Eh
Zero-point correction 0.206133 Eh
Thermal correction to Energy 0.222984 Eh
Thermal correction to Enthalpy 0.223928 Eh
Thermal correction to Gibbs Free Energy 0.161462 Eh
Sum of electronic and zero-point Energies -1215.874409 Eh
Sum of electronic and thermal Energies -1215.857557 Eh
Sum of electronic and thermal Enthalpies -1215.856613 Eh
Sum of electronic and thermal Free Energies -1215.919079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0313 3.5350 0.3487 6.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -109.7429 -103.0147 8.1138 0.6118 -5.6991

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