GENERAL INFO

Title: 000270918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl2N4O5
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: -1897.15569411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4746 -2.3614 -2.1600 4.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1407 -138.9890 -134.7790 1.3090 -7.7577 4.8285

JOB |

Energies

Energy Value Units
SCF Done: -1897.15570206 Eh
Zero-point correction 0.140387 Eh
Thermal correction to Energy 0.158381 Eh
Thermal correction to Enthalpy 0.159325 Eh
Thermal correction to Gibbs Free Energy 0.091781 Eh
Sum of electronic and zero-point Energies -1897.015315 Eh
Sum of electronic and thermal Energies -1896.997321 Eh
Sum of electronic and thermal Enthalpies -1896.996377 Eh
Sum of electronic and thermal Free Energies -1897.063921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5883 -0.8752 -2.9445 4.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1819 -141.6651 -132.2846 5.0610 -4.8875 0.4346

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