GENERAL INFO

Title: 000289868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.323689257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6857 -1.9556 0.0001 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3387 -85.8703 -81.7971 5.7902 0.0017 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -704.323688977 Eh
Zero-point correction 0.190341 Eh
Thermal correction to Energy 0.204960 Eh
Thermal correction to Enthalpy 0.205904 Eh
Thermal correction to Gibbs Free Energy 0.148161 Eh
Sum of electronic and zero-point Energies -704.133348 Eh
Sum of electronic and thermal Energies -704.118729 Eh
Sum of electronic and thermal Enthalpies -704.117785 Eh
Sum of electronic and thermal Free Energies -704.175528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6812 1.9594 -0.0001 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4062 -86.0515 -81.7971 -5.8440 -0.0020 0.0013

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