GENERAL INFO

Title: 000071379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 4 O 1
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: -1522.97626722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5745 -3.1849 -1.9789 3.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3189 -101.9532 -100.1044 -14.6135 -7.7563 5.0270

JOB |

Energies

Energy Value Units
SCF Done: -1522.97625242 Eh
Zero-point correction 0.157547 Eh
Thermal correction to Energy 0.172411 Eh
Thermal correction to Enthalpy 0.173356 Eh
Thermal correction to Gibbs Free Energy 0.113610 Eh
Sum of electronic and zero-point Energies -1522.818705 Eh
Sum of electronic and thermal Energies -1522.803841 Eh
Sum of electronic and thermal Enthalpies -1522.802897 Eh
Sum of electronic and thermal Free Energies -1522.862642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 -3.7639 0.4595 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7509 -99.3936 -105.5134 -13.5990 3.3654 1.5372

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