GENERAL INFO

Title: 000043087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29494
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: -703.046726067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9826 -2.2636 0.1310 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1672 -84.3492 -79.7921 10.8886 -0.4163 0.9339

JOB |

Energies

Energy Value Units
SCF Done: -703.046718404 Eh
Zero-point correction 0.170523 Eh
Thermal correction to Energy 0.182397 Eh
Thermal correction to Enthalpy 0.183342 Eh
Thermal correction to Gibbs Free Energy 0.131939 Eh
Sum of electronic and zero-point Energies -702.876195 Eh
Sum of electronic and thermal Energies -702.864321 Eh
Sum of electronic and thermal Enthalpies -702.863377 Eh
Sum of electronic and thermal Free Energies -702.914779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9392 2.3923 0.1508 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9055 -84.7116 -79.7947 10.7521 0.3894 -0.9665

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