GENERAL INFO

Title: 000035057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 N 5
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: -1387.88665780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4590 -0.6684 0.2858 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2071 -68.2899 -92.8551 -2.7335 -1.5518 -4.8272

JOB |

Energies

Energy Value Units
SCF Done: -1387.88661200 Eh
Zero-point correction 0.134830 Eh
Thermal correction to Energy 0.146662 Eh
Thermal correction to Enthalpy 0.147606 Eh
Thermal correction to Gibbs Free Energy 0.095315 Eh
Sum of electronic and zero-point Energies -1387.751782 Eh
Sum of electronic and thermal Energies -1387.739950 Eh
Sum of electronic and thermal Enthalpies -1387.739006 Eh
Sum of electronic and thermal Free Energies -1387.791297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4351 -0.6904 0.4657 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2528 -85.3088 -75.6557 -1.3638 -3.3838 -12.1508

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