GENERAL INFO

Title: 000139539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74339
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: -738.974888484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3325 -2.5676 -0.1558 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6945 -82.5317 -79.5773 8.0865 -0.0390 0.3122

JOB |

Energies

Energy Value Units
SCF Done: -738.974885948 Eh
Zero-point correction 0.145037 Eh
Thermal correction to Energy 0.157527 Eh
Thermal correction to Enthalpy 0.158472 Eh
Thermal correction to Gibbs Free Energy 0.105310 Eh
Sum of electronic and zero-point Energies -738.829849 Eh
Sum of electronic and thermal Energies -738.817359 Eh
Sum of electronic and thermal Enthalpies -738.816414 Eh
Sum of electronic and thermal Free Energies -738.869576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3689 -2.4806 0.0020 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4331 -82.7342 -79.5777 -7.9569 0.0043 -0.0162

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