GENERAL INFO

Title: 000194334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115506
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: -625.844555373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8693 3.0908 0.2578 4.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6389 -66.4467 -69.6394 -8.9832 -1.4929 0.4963

JOB |

Energies

Energy Value Units
SCF Done: -625.844589680 Eh
Zero-point correction 0.136286 Eh
Thermal correction to Energy 0.147126 Eh
Thermal correction to Enthalpy 0.148070 Eh
Thermal correction to Gibbs Free Energy 0.098818 Eh
Sum of electronic and zero-point Energies -625.708303 Eh
Sum of electronic and thermal Energies -625.697464 Eh
Sum of electronic and thermal Enthalpies -625.696519 Eh
Sum of electronic and thermal Free Energies -625.745772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0287 2.8914 0.0095 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0302 -65.7876 -69.7459 9.0350 -0.0328 0.0288

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