GENERAL INFO

Title: 000280331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2N4
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: -1447.89118580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1005 -5.9354 0.1760 6.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1114 -85.2850 -97.1513 -2.8480 4.5536 -1.2620

JOB |

Energies

Energy Value Units
SCF Done: -1447.89117876 Eh
Zero-point correction 0.155504 Eh
Thermal correction to Energy 0.168606 Eh
Thermal correction to Enthalpy 0.169551 Eh
Thermal correction to Gibbs Free Energy 0.115235 Eh
Sum of electronic and zero-point Energies -1447.735675 Eh
Sum of electronic and thermal Energies -1447.722572 Eh
Sum of electronic and thermal Enthalpies -1447.721628 Eh
Sum of electronic and thermal Free Energies -1447.775944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7253 6.2522 0.2305 6.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4398 -83.5937 -95.9307 2.2950 0.4032 1.0309

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