GENERAL INFO

Title: 000293763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2N5
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: -1619.77085234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0286 0.6686 -1.7701 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9620 -120.3136 -114.9394 5.1529 0.6445 -1.6698

JOB |

Energies

Energy Value Units
SCF Done: -1619.77084475 Eh
Zero-point correction 0.232981 Eh
Thermal correction to Energy 0.250941 Eh
Thermal correction to Enthalpy 0.251885 Eh
Thermal correction to Gibbs Free Energy 0.186912 Eh
Sum of electronic and zero-point Energies -1619.537863 Eh
Sum of electronic and thermal Energies -1619.519904 Eh
Sum of electronic and thermal Enthalpies -1619.518960 Eh
Sum of electronic and thermal Free Energies -1619.583933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8903 1.3333 1.5315 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6227 -118.3716 -116.1197 -4.7373 2.4695 2.6490

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