GENERAL INFO

Title: 000292518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181063
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: -754.910700186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -5.2363 -0.0313 5.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5884 -76.3916 -81.8968 -8.5425 -1.0880 1.5651

JOB |

Energies

Energy Value Units
SCF Done: -754.910696065 Eh
Zero-point correction 0.131636 Eh
Thermal correction to Energy 0.143928 Eh
Thermal correction to Enthalpy 0.144872 Eh
Thermal correction to Gibbs Free Energy 0.092586 Eh
Sum of electronic and zero-point Energies -754.779060 Eh
Sum of electronic and thermal Energies -754.766768 Eh
Sum of electronic and thermal Enthalpies -754.765824 Eh
Sum of electronic and thermal Free Energies -754.818110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 5.2225 0.1925 5.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3936 -76.4613 -81.8104 8.6850 1.4027 1.5857

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