GENERAL INFO

Title: 000242825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O5
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: -754.865343306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1779 5.8576 -1.4758 7.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8436 -78.7355 -82.2886 0.3848 4.4672 0.5983

JOB |

Energies

Energy Value Units
SCF Done: -754.865315783 Eh
Zero-point correction 0.131071 Eh
Thermal correction to Energy 0.143122 Eh
Thermal correction to Enthalpy 0.144066 Eh
Thermal correction to Gibbs Free Energy 0.091922 Eh
Sum of electronic and zero-point Energies -754.734245 Eh
Sum of electronic and thermal Energies -754.722194 Eh
Sum of electronic and thermal Enthalpies -754.721250 Eh
Sum of electronic and thermal Free Energies -754.773394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4313 6.4493 -1.4410 7.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2836 -77.9813 -82.9364 0.4672 4.1211 -0.0810

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