GENERAL INFO

Title: 000034943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 5
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: -1579.35125992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9281 -4.3656 1.3986 5.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0569 -101.5563 -116.6123 -6.5688 4.5478 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -1579.35126573 Eh
Zero-point correction 0.185865 Eh
Thermal correction to Energy 0.201021 Eh
Thermal correction to Enthalpy 0.201965 Eh
Thermal correction to Gibbs Free Energy 0.140888 Eh
Sum of electronic and zero-point Energies -1579.165401 Eh
Sum of electronic and thermal Energies -1579.150245 Eh
Sum of electronic and thermal Enthalpies -1579.149301 Eh
Sum of electronic and thermal Free Energies -1579.210378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7059 -4.6303 0.9126 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0534 -100.0781 -114.4717 -8.3550 4.4237 7.6002

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