GENERAL INFO

Title: 000160640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -741.207001196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8616 0.5389 1.0724 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5770 -73.3978 -89.4806 -16.6055 7.7509 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -741.206989936 Eh
Zero-point correction 0.175577 Eh
Thermal correction to Energy 0.189099 Eh
Thermal correction to Enthalpy 0.190043 Eh
Thermal correction to Gibbs Free Energy 0.135406 Eh
Sum of electronic and zero-point Energies -741.031413 Eh
Sum of electronic and thermal Energies -741.017891 Eh
Sum of electronic and thermal Enthalpies -741.016947 Eh
Sum of electronic and thermal Free Energies -741.071584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 -0.4267 1.0336 2.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5094 -73.0947 -90.0145 -17.0841 -6.1733 -1.7523

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