GENERAL INFO

Title: 000035091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1332.57167801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.4378 2.4766 5.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0988 -68.9012 -76.8523 -0.0009 0.0004 -7.1004

JOB |

Energies

Energy Value Units
SCF Done: -1332.57170522 Eh
Zero-point correction 0.117610 Eh
Thermal correction to Energy 0.128263 Eh
Thermal correction to Enthalpy 0.129207 Eh
Thermal correction to Gibbs Free Energy 0.078496 Eh
Sum of electronic and zero-point Energies -1332.454095 Eh
Sum of electronic and thermal Energies -1332.443443 Eh
Sum of electronic and thermal Enthalpies -1332.442498 Eh
Sum of electronic and thermal Free Energies -1332.493210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7080 1.9141 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0989 -67.6522 -74.4111 0.0000 0.0000 -6.4959

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