GENERAL INFO

Title: 000190359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -625.839440735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1190 -1.0409 -2.5616 7.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2023 -66.0745 -72.9651 -0.4377 1.2302 1.2904

JOB |

Energies

Energy Value Units
SCF Done: -625.839440571 Eh
Zero-point correction 0.136305 Eh
Thermal correction to Energy 0.147017 Eh
Thermal correction to Enthalpy 0.147961 Eh
Thermal correction to Gibbs Free Energy 0.098050 Eh
Sum of electronic and zero-point Energies -625.703135 Eh
Sum of electronic and thermal Energies -625.692424 Eh
Sum of electronic and thermal Enthalpies -625.691480 Eh
Sum of electronic and thermal Free Energies -625.741391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1374 0.8993 -2.5640 7.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2106 -66.0653 -72.8722 -0.6786 -1.3020 -1.4665

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