GENERAL INFO

Title: 000248032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N5O2
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: -1810.54123227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7662 1.0594 -2.4545 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4531 -148.3461 -142.0494 0.6002 -2.3929 3.4881

JOB |

Energies

Energy Value Units
SCF Done: -1810.54120711 Eh
Zero-point correction 0.294496 Eh
Thermal correction to Energy 0.316701 Eh
Thermal correction to Enthalpy 0.317645 Eh
Thermal correction to Gibbs Free Energy 0.238748 Eh
Sum of electronic and zero-point Energies -1810.246711 Eh
Sum of electronic and thermal Energies -1810.224506 Eh
Sum of electronic and thermal Enthalpies -1810.223562 Eh
Sum of electronic and thermal Free Energies -1810.302459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8211 -1.4751 -2.1601 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5099 -149.2188 -140.5064 -0.0385 4.2764 -0.5648

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