GENERAL INFO

Title: 000267897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN5O2
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: -1232.13261430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3971 3.5884 -1.3966 8.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4881 -106.3319 -110.1306 -8.1953 5.0022 5.2288

JOB |

Energies

Energy Value Units
SCF Done: -1232.13258587 Eh
Zero-point correction 0.194925 Eh
Thermal correction to Energy 0.210835 Eh
Thermal correction to Enthalpy 0.211779 Eh
Thermal correction to Gibbs Free Energy 0.149096 Eh
Sum of electronic and zero-point Energies -1231.937661 Eh
Sum of electronic and thermal Energies -1231.921751 Eh
Sum of electronic and thermal Enthalpies -1231.920806 Eh
Sum of electronic and thermal Free Energies -1231.983490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8992 -2.4420 -1.0872 8.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3780 -108.7013 -103.3971 9.6764 3.0826 2.9597

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