GENERAL INFO

Title: 000035056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26692
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: -1387.87990175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3331 -1.9168 0.0006 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3498 -67.2353 -87.7497 -5.1821 -0.0001 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1387.87988982 Eh
Zero-point correction 0.133391 Eh
Thermal correction to Energy 0.145364 Eh
Thermal correction to Enthalpy 0.146308 Eh
Thermal correction to Gibbs Free Energy 0.094275 Eh
Sum of electronic and zero-point Energies -1387.746499 Eh
Sum of electronic and thermal Energies -1387.734526 Eh
Sum of electronic and thermal Enthalpies -1387.733582 Eh
Sum of electronic and thermal Free Energies -1387.785615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5039 1.4714 -0.0006 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0646 -66.0954 -87.7499 3.0615 -0.0022 -0.0016

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