GENERAL INFO

Title: 000124682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4
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: -663.749566333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4713 0.6030 -1.9355 6.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6473 -71.9422 -76.3740 -1.7006 -4.8931 2.0531

JOB |

Energies

Energy Value Units
SCF Done: -663.749545432 Eh
Zero-point correction 0.140520 Eh
Thermal correction to Energy 0.151631 Eh
Thermal correction to Enthalpy 0.152575 Eh
Thermal correction to Gibbs Free Energy 0.102213 Eh
Sum of electronic and zero-point Energies -663.609025 Eh
Sum of electronic and thermal Energies -663.597915 Eh
Sum of electronic and thermal Enthalpies -663.596971 Eh
Sum of electronic and thermal Free Energies -663.647333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3854 1.5441 1.6813 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3849 -73.5538 -74.4620 -0.0228 -5.0815 -2.6265

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