GENERAL INFO

Title: 000079621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51219
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: -703.061078669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 2.1420 0.9049 3.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7294 -82.8270 -85.9704 -6.9893 5.9593 1.6279

JOB |

Energies

Energy Value Units
SCF Done: -703.061119168 Eh
Zero-point correction 0.167832 Eh
Thermal correction to Energy 0.181477 Eh
Thermal correction to Enthalpy 0.182422 Eh
Thermal correction to Gibbs Free Energy 0.126395 Eh
Sum of electronic and zero-point Energies -702.893287 Eh
Sum of electronic and thermal Energies -702.879642 Eh
Sum of electronic and thermal Enthalpies -702.878698 Eh
Sum of electronic and thermal Free Energies -702.934724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3477 1.8152 -1.3221 3.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5327 -84.4109 -85.5624 7.0953 4.3355 -2.1386

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