GENERAL INFO

Title: 000073758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -832.346958747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1536 -2.5428 0.0074 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1634 -109.6214 -91.0418 -13.6471 -0.0328 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -832.346958759 Eh
Zero-point correction 0.166929 Eh
Thermal correction to Energy 0.180721 Eh
Thermal correction to Enthalpy 0.181665 Eh
Thermal correction to Gibbs Free Energy 0.125142 Eh
Sum of electronic and zero-point Energies -832.180029 Eh
Sum of electronic and thermal Energies -832.166238 Eh
Sum of electronic and thermal Enthalpies -832.165293 Eh
Sum of electronic and thermal Free Energies -832.221816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1338 -2.5517 0.0078 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0365 -109.8372 -91.0418 -13.5040 -0.0380 -0.0058

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