GENERAL INFO

Title: 000011887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -794.142795160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9065 -6.2868 0.7918 8.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0018 -89.3713 -86.1826 -13.9848 -1.9566 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -794.142791434 Eh
Zero-point correction 0.160182 Eh
Thermal correction to Energy 0.174099 Eh
Thermal correction to Enthalpy 0.175043 Eh
Thermal correction to Gibbs Free Energy 0.118022 Eh
Sum of electronic and zero-point Energies -793.982609 Eh
Sum of electronic and thermal Energies -793.968693 Eh
Sum of electronic and thermal Enthalpies -793.967749 Eh
Sum of electronic and thermal Free Energies -794.024769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2307 -6.0711 0.0709 8.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4085 -90.1085 -85.8334 14.2903 -2.2491 -0.9190

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