GENERAL INFO

Title: 000042560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31798
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: -703.155434612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 -3.6292 -0.9531 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1752 -81.6042 -74.0634 4.6293 -1.2596 3.9719

JOB |

Energies

Energy Value Units
SCF Done: -703.155388111 Eh
Zero-point correction 0.168904 Eh
Thermal correction to Energy 0.181921 Eh
Thermal correction to Enthalpy 0.182865 Eh
Thermal correction to Gibbs Free Energy 0.128229 Eh
Sum of electronic and zero-point Energies -702.986484 Eh
Sum of electronic and thermal Energies -702.973468 Eh
Sum of electronic and thermal Enthalpies -702.972523 Eh
Sum of electronic and thermal Free Energies -703.027159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5350 3.4756 1.2095 3.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4925 -75.2731 -80.0799 2.1851 3.9326 -4.8899

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