GENERAL INFO

Title: 000034920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1540.10722952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1933 -1.0987 0.1364 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9853 -86.3620 -109.8327 4.2726 -0.1607 -0.4376

JOB |

Energies

Energy Value Units
SCF Done: -1540.10721872 Eh
Zero-point correction 0.157435 Eh
Thermal correction to Energy 0.171415 Eh
Thermal correction to Enthalpy 0.172359 Eh
Thermal correction to Gibbs Free Energy 0.115452 Eh
Sum of electronic and zero-point Energies -1539.949783 Eh
Sum of electronic and thermal Energies -1539.935804 Eh
Sum of electronic and thermal Enthalpies -1539.934859 Eh
Sum of electronic and thermal Free Energies -1539.991767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2387 -0.8689 -0.0007 5.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3010 -85.8146 -109.8337 -2.5904 -0.0185 -0.0207

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