GENERAL INFO

Title: 000246677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2ClN3O4
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: -1077.96402038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5559 -3.3523 0.3369 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3737 -71.5188 -74.8473 -3.2336 0.6984 -2.2614

JOB |

Energies

Energy Value Units
SCF Done: -1077.96405713 Eh
Zero-point correction 0.075620 Eh
Thermal correction to Energy 0.085945 Eh
Thermal correction to Enthalpy 0.086889 Eh
Thermal correction to Gibbs Free Energy 0.038489 Eh
Sum of electronic and zero-point Energies -1077.888437 Eh
Sum of electronic and thermal Energies -1077.878112 Eh
Sum of electronic and thermal Enthalpies -1077.877168 Eh
Sum of electronic and thermal Free Energies -1077.925568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0393 3.8345 0.2361 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2769 -74.6689 -74.9994 -6.5392 -0.9401 1.9265

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