GENERAL INFO

Title: 000276881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O5
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: -832.351091914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1389 -3.4995 0.0951 6.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9829 -89.0205 -91.0336 2.7734 -0.1503 -0.1545

JOB |

Energies

Energy Value Units
SCF Done: -832.351091740 Eh
Zero-point correction 0.167251 Eh
Thermal correction to Energy 0.180932 Eh
Thermal correction to Enthalpy 0.181876 Eh
Thermal correction to Gibbs Free Energy 0.125932 Eh
Sum of electronic and zero-point Energies -832.183841 Eh
Sum of electronic and thermal Energies -832.170160 Eh
Sum of electronic and thermal Enthalpies -832.169216 Eh
Sum of electronic and thermal Free Energies -832.225160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1467 3.4892 0.0031 6.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4726 -89.2141 -91.0403 -2.5127 -0.0063 -0.0037

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