GENERAL INFO

Title: 000082643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -738.949257967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9777 3.3261 -0.9011 5.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6543 -74.9346 -80.6661 22.4547 -5.0935 0.8087

JOB |

Energies

Energy Value Units
SCF Done: -738.949255636 Eh
Zero-point correction 0.143097 Eh
Thermal correction to Energy 0.156316 Eh
Thermal correction to Enthalpy 0.157260 Eh
Thermal correction to Gibbs Free Energy 0.100596 Eh
Sum of electronic and zero-point Energies -738.806159 Eh
Sum of electronic and thermal Energies -738.792940 Eh
Sum of electronic and thermal Enthalpies -738.791996 Eh
Sum of electronic and thermal Free Energies -738.848660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 3.1760 -0.0691 5.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9489 -72.9697 -79.9421 -22.3572 1.3525 -1.3384

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