GENERAL INFO

Title: 000017749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 6 N 6 O 2
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: -3509.45461149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 -4.6296 0.0001 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2689 -149.2895 -162.7234 -0.0618 -11.0729 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -3509.45463207 Eh
Zero-point correction 0.175117 Eh
Thermal correction to Energy 0.198009 Eh
Thermal correction to Enthalpy 0.198953 Eh
Thermal correction to Gibbs Free Energy 0.119084 Eh
Sum of electronic and zero-point Energies -3509.279515 Eh
Sum of electronic and thermal Energies -3509.256623 Eh
Sum of electronic and thermal Enthalpies -3509.255679 Eh
Sum of electronic and thermal Free Energies -3509.335548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 4.6296 0.0005 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9591 -145.3757 -162.0339 -0.0084 11.0979 0.0001

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