GENERAL INFO

Title: 000123207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91503
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: -794.153102271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8306 7.5668 0.5020 7.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2646 -81.9198 -86.1567 9.2677 0.1094 -1.5373

JOB |

Energies

Energy Value Units
SCF Done: -794.153077102 Eh
Zero-point correction 0.159925 Eh
Thermal correction to Energy 0.173932 Eh
Thermal correction to Enthalpy 0.174876 Eh
Thermal correction to Gibbs Free Energy 0.117999 Eh
Sum of electronic and zero-point Energies -793.993152 Eh
Sum of electronic and thermal Energies -793.979145 Eh
Sum of electronic and thermal Enthalpies -793.978201 Eh
Sum of electronic and thermal Free Energies -794.035078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1863 7.1009 -0.5369 7.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0185 -86.9323 -86.1529 -13.6816 -0.9492 0.9947

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