GENERAL INFO

Title: 000220809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133131
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: -741.100861110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9326 5.8666 -1.9652 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3405 -93.1395 -89.7022 -5.0911 -0.7974 2.1566

JOB |

Energies

Energy Value Units
SCF Done: -741.100886992 Eh
Zero-point correction 0.173483 Eh
Thermal correction to Energy 0.187550 Eh
Thermal correction to Enthalpy 0.188494 Eh
Thermal correction to Gibbs Free Energy 0.130468 Eh
Sum of electronic and zero-point Energies -740.927404 Eh
Sum of electronic and thermal Energies -740.913337 Eh
Sum of electronic and thermal Enthalpies -740.912393 Eh
Sum of electronic and thermal Free Energies -740.970419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 6.2431 -0.3618 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7346 -91.2122 -88.9059 -8.0716 -1.6351 1.0951

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