GENERAL INFO

Title: 000253526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O4
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: -849.246451719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8832 -8.4431 -0.0015 8.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3002 -96.6107 -98.2234 -4.0458 0.0091 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -849.246451635 Eh
Zero-point correction 0.164494 Eh
Thermal correction to Energy 0.177038 Eh
Thermal correction to Enthalpy 0.177982 Eh
Thermal correction to Gibbs Free Energy 0.125084 Eh
Sum of electronic and zero-point Energies -849.081958 Eh
Sum of electronic and thermal Energies -849.069413 Eh
Sum of electronic and thermal Enthalpies -849.068469 Eh
Sum of electronic and thermal Free Energies -849.121367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8034 -8.4699 0.0015 8.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0197 -96.0593 -98.2233 4.5418 0.0090 0.0003

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