GENERAL INFO

Title: 000029906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 5
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: -740.118544790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1985 -4.4875 -0.0039 7.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0094 -85.0487 -78.9225 -4.5242 -0.0224 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -740.118544412 Eh
Zero-point correction 0.165865 Eh
Thermal correction to Energy 0.178874 Eh
Thermal correction to Enthalpy 0.179818 Eh
Thermal correction to Gibbs Free Energy 0.124752 Eh
Sum of electronic and zero-point Energies -739.952679 Eh
Sum of electronic and thermal Energies -739.939671 Eh
Sum of electronic and thermal Enthalpies -739.938727 Eh
Sum of electronic and thermal Free Energies -739.993792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1766 -4.5176 -0.0045 7.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5510 -85.0009 -78.9225 -5.0554 -0.0227 0.0024

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