GENERAL INFO

Title: 000069161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42602
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: -703.183261356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.4467 -0.0662 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5509 -76.6168 -83.3630 6.1426 -0.1410 -0.1570

JOB |

Energies

Energy Value Units
SCF Done: -703.183265579 Eh
Zero-point correction 0.170600 Eh
Thermal correction to Energy 0.183228 Eh
Thermal correction to Enthalpy 0.184172 Eh
Thermal correction to Gibbs Free Energy 0.130515 Eh
Sum of electronic and zero-point Energies -703.012665 Eh
Sum of electronic and thermal Energies -703.000037 Eh
Sum of electronic and thermal Enthalpies -702.999093 Eh
Sum of electronic and thermal Free Energies -703.052751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 -2.4159 -0.0017 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3694 -76.7454 -83.3665 -5.6004 -0.0055 -0.0504

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