GENERAL INFO

Title: 000257077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15Cl2N3O2
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: -1585.73802808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7250 -0.1152 -2.2372 6.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0086 -119.3290 -112.5550 -1.1402 1.7627 -4.0839

JOB |

Energies

Energy Value Units
SCF Done: -1585.73792350 Eh
Zero-point correction 0.244528 Eh
Thermal correction to Energy 0.260542 Eh
Thermal correction to Enthalpy 0.261486 Eh
Thermal correction to Gibbs Free Energy 0.198955 Eh
Sum of electronic and zero-point Energies -1585.493396 Eh
Sum of electronic and thermal Energies -1585.477382 Eh
Sum of electronic and thermal Enthalpies -1585.476437 Eh
Sum of electronic and thermal Free Energies -1585.538968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8594 -1.7343 0.6658 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4781 -115.9854 -115.4063 -2.5042 2.1596 -5.2661

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