GENERAL INFO

Title: 000266770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5N5O4
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: -957.465353239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1175 3.7560 0.3559 5.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3104 -118.5045 -107.8069 20.3254 -1.3248 0.1843

JOB |

Energies

Energy Value Units
SCF Done: -957.465350404 Eh
Zero-point correction 0.152139 Eh
Thermal correction to Energy 0.166653 Eh
Thermal correction to Enthalpy 0.167597 Eh
Thermal correction to Gibbs Free Energy 0.109013 Eh
Sum of electronic and zero-point Energies -957.313212 Eh
Sum of electronic and thermal Energies -957.298698 Eh
Sum of electronic and thermal Enthalpies -957.297754 Eh
Sum of electronic and thermal Free Energies -957.356337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0603 3.8320 -0.1326 5.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2039 -117.4329 -107.7111 -20.5916 -1.7948 0.0776

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