GENERAL INFO

Title: 000299665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5N3O6
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: -998.298961481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2459 3.9169 -0.4391 6.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2244 -114.2639 -115.9005 -5.6346 -2.3003 6.4501

JOB |

Energies

Energy Value Units
SCF Done: -998.298950990 Eh
Zero-point correction 0.147207 Eh
Thermal correction to Energy 0.162699 Eh
Thermal correction to Enthalpy 0.163643 Eh
Thermal correction to Gibbs Free Energy 0.102999 Eh
Sum of electronic and zero-point Energies -998.151744 Eh
Sum of electronic and thermal Energies -998.136252 Eh
Sum of electronic and thermal Enthalpies -998.135308 Eh
Sum of electronic and thermal Free Energies -998.195952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2535 -3.7517 1.1743 6.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7671 -118.9578 -110.9651 -4.5650 4.3040 -4.9864

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