GENERAL INFO

Title: 000167860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103249
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: -740.124581219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1010 -4.4671 0.9292 7.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0596 -84.1017 -78.9447 -4.5974 0.6882 1.2301

JOB |

Energies

Energy Value Units
SCF Done: -740.124581126 Eh
Zero-point correction 0.165399 Eh
Thermal correction to Energy 0.179271 Eh
Thermal correction to Enthalpy 0.180215 Eh
Thermal correction to Gibbs Free Energy 0.122952 Eh
Sum of electronic and zero-point Energies -739.959183 Eh
Sum of electronic and thermal Energies -739.945310 Eh
Sum of electronic and thermal Enthalpies -739.944366 Eh
Sum of electronic and thermal Free Energies -740.001629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0770 4.5503 0.6393 7.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6587 -84.2570 -79.0107 -5.0428 -0.4340 -1.2280

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