GENERAL INFO

Title: 000007457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.075209437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2922 -1.1904 -0.0008 5.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8734 -81.9058 -80.4317 10.8156 -0.0056 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -703.075221849 Eh
Zero-point correction 0.168986 Eh
Thermal correction to Energy 0.182060 Eh
Thermal correction to Enthalpy 0.183004 Eh
Thermal correction to Gibbs Free Energy 0.127650 Eh
Sum of electronic and zero-point Energies -702.906235 Eh
Sum of electronic and thermal Energies -702.893162 Eh
Sum of electronic and thermal Enthalpies -702.892218 Eh
Sum of electronic and thermal Free Energies -702.947572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3111 -1.1029 -0.0008 5.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5993 -82.3419 -80.4320 10.6600 -0.0058 0.0003

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