GENERAL INFO

Title: 000073483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 5
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: -718.132173148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2336 4.3998 0.7798 6.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2026 -82.6320 -76.3106 0.8976 -1.6046 -2.5579

JOB |

Energies

Energy Value Units
SCF Done: -718.132156452 Eh
Zero-point correction 0.147909 Eh
Thermal correction to Energy 0.161582 Eh
Thermal correction to Enthalpy 0.162526 Eh
Thermal correction to Gibbs Free Energy 0.105842 Eh
Sum of electronic and zero-point Energies -717.984248 Eh
Sum of electronic and thermal Energies -717.970575 Eh
Sum of electronic and thermal Enthalpies -717.969631 Eh
Sum of electronic and thermal Free Energies -718.026315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4929 -4.1457 -0.0013 6.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7414 -84.3878 -75.6327 -1.3945 -0.0337 -0.0269

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