GENERAL INFO

Title: 000226317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.080351859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1833 1.0347 0.6262 7.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4898 -84.9737 -84.4218 -2.4804 1.0848 2.4723

JOB |

Energies

Energy Value Units
SCF Done: -741.080322939 Eh
Zero-point correction 0.174668 Eh
Thermal correction to Energy 0.187028 Eh
Thermal correction to Enthalpy 0.187972 Eh
Thermal correction to Gibbs Free Energy 0.134514 Eh
Sum of electronic and zero-point Energies -740.905655 Eh
Sum of electronic and thermal Energies -740.893295 Eh
Sum of electronic and thermal Enthalpies -740.892351 Eh
Sum of electronic and thermal Free Energies -740.945809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2016 -1.0925 0.0474 7.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8131 -82.1663 -86.9932 -0.5223 -0.3313 -0.0754

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