GENERAL INFO

Title: 000283851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O5
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: -870.336777103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9474 -3.8740 0.0002 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0054 -107.8643 -95.0182 17.8010 0.0021 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -870.336776927 Eh
Zero-point correction 0.172389 Eh
Thermal correction to Energy 0.187358 Eh
Thermal correction to Enthalpy 0.188302 Eh
Thermal correction to Gibbs Free Energy 0.127820 Eh
Sum of electronic and zero-point Energies -870.164388 Eh
Sum of electronic and thermal Energies -870.149419 Eh
Sum of electronic and thermal Enthalpies -870.148475 Eh
Sum of electronic and thermal Free Energies -870.208957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9770 3.8359 -0.0002 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9711 -108.4708 -95.0182 -17.0679 -0.0018 0.0000

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