GENERAL INFO

Title: 000002172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 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: -740.174918884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 -1.6746 0.5790 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8116 -67.8707 -86.0812 2.5226 9.6291 -5.3553

JOB |

Energies

Energy Value Units
SCF Done: -740.174908087 Eh
Zero-point correction 0.166352 Eh
Thermal correction to Energy 0.179908 Eh
Thermal correction to Enthalpy 0.180853 Eh
Thermal correction to Gibbs Free Energy 0.124245 Eh
Sum of electronic and zero-point Energies -740.008556 Eh
Sum of electronic and thermal Energies -739.995000 Eh
Sum of electronic and thermal Enthalpies -739.994055 Eh
Sum of electronic and thermal Free Energies -740.050663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8137 -1.8151 0.7506 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5604 -68.1519 -86.2679 1.2506 9.9181 -5.5338

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