GENERAL INFO

Title: 000065509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38482
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: -703.199951668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7908 1.4270 -0.0267 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6677 -82.7724 -83.0929 23.2516 -0.4425 0.2294

JOB |

Energies

Energy Value Units
SCF Done: -703.199944733 Eh
Zero-point correction 0.169928 Eh
Thermal correction to Energy 0.181986 Eh
Thermal correction to Enthalpy 0.182930 Eh
Thermal correction to Gibbs Free Energy 0.131160 Eh
Sum of electronic and zero-point Energies -703.030017 Eh
Sum of electronic and thermal Energies -703.017959 Eh
Sum of electronic and thermal Enthalpies -703.017015 Eh
Sum of electronic and thermal Free Energies -703.068784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8166 1.3942 0.0147 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8833 -83.6351 -83.0831 -22.9557 -0.0127 -0.0161

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