GENERAL INFO

Title: 000092388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60020
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: -738.908034521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2305 -5.3447 1.8208 6.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2015 -85.1374 -83.2342 -9.1017 3.9615 1.8788

JOB |

Energies

Energy Value Units
SCF Done: -738.908077097 Eh
Zero-point correction 0.143376 Eh
Thermal correction to Energy 0.156506 Eh
Thermal correction to Enthalpy 0.157450 Eh
Thermal correction to Gibbs Free Energy 0.101986 Eh
Sum of electronic and zero-point Energies -738.764701 Eh
Sum of electronic and thermal Energies -738.751571 Eh
Sum of electronic and thermal Enthalpies -738.750627 Eh
Sum of electronic and thermal Free Energies -738.806091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6953 -5.3535 0.0238 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6824 -83.7463 -82.2819 -10.7670 -0.4333 -0.0014

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