GENERAL INFO

Title: 000084876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 5
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: -738.917186637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3946 -1.8393 -1.2834 6.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8880 -83.3231 -81.3773 3.6022 -0.6139 -3.3828

JOB |

Energies

Energy Value Units
SCF Done: -738.917200321 Eh
Zero-point correction 0.145666 Eh
Thermal correction to Energy 0.157784 Eh
Thermal correction to Enthalpy 0.158729 Eh
Thermal correction to Gibbs Free Energy 0.106000 Eh
Sum of electronic and zero-point Energies -738.771534 Eh
Sum of electronic and thermal Energies -738.759416 Eh
Sum of electronic and thermal Enthalpies -738.758472 Eh
Sum of electronic and thermal Free Energies -738.811200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3646 -2.0390 1.1197 6.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3598 -83.2352 -81.5343 -3.2721 -0.6446 3.2456

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