GENERAL INFO

Title: 000231740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl2N4
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: -1483.44935604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5325 0.7998 -0.2511 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4209 -99.9997 -108.0007 7.9960 -3.7096 -7.5636

JOB |

Energies

Energy Value Units
SCF Done: -1483.44940885 Eh
Zero-point correction 0.111318 Eh
Thermal correction to Energy 0.125428 Eh
Thermal correction to Enthalpy 0.126372 Eh
Thermal correction to Gibbs Free Energy 0.067257 Eh
Sum of electronic and zero-point Energies -1483.338091 Eh
Sum of electronic and thermal Energies -1483.323981 Eh
Sum of electronic and thermal Enthalpies -1483.323037 Eh
Sum of electronic and thermal Free Energies -1483.382152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5556 0.6998 -0.0159 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0635 -95.2174 -112.4892 -9.4188 0.0632 -0.0935

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