GENERAL INFO

Title: 000003517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 4
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: -1447.89320257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5268 -2.2502 0.3433 4.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8699 -93.2128 -100.5368 -1.7232 0.8056 -1.2528

JOB |

Energies

Energy Value Units
SCF Done: -1447.89326812 Eh
Zero-point correction 0.154705 Eh
Thermal correction to Energy 0.168812 Eh
Thermal correction to Enthalpy 0.169756 Eh
Thermal correction to Gibbs Free Energy 0.112101 Eh
Sum of electronic and zero-point Energies -1447.738563 Eh
Sum of electronic and thermal Energies -1447.724456 Eh
Sum of electronic and thermal Enthalpies -1447.723512 Eh
Sum of electronic and thermal Free Energies -1447.781167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7517 1.8802 0.0528 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8559 -92.8664 -100.7381 3.0297 -0.0486 0.2465

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