GENERAL INFO

Title: 000075776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47808
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: -738.950419468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0258 0.8957 -2.1897 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3516 -73.9349 -80.4646 2.1648 -3.3679 3.9684

JOB |

Energies

Energy Value Units
SCF Done: -738.950392037 Eh
Zero-point correction 0.144733 Eh
Thermal correction to Energy 0.157395 Eh
Thermal correction to Enthalpy 0.158339 Eh
Thermal correction to Gibbs Free Energy 0.104913 Eh
Sum of electronic and zero-point Energies -738.805659 Eh
Sum of electronic and thermal Energies -738.792997 Eh
Sum of electronic and thermal Enthalpies -738.792053 Eh
Sum of electronic and thermal Free Energies -738.845479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1425 -1.2741 1.6694 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4740 -73.8088 -81.2430 -0.9235 4.5725 3.9751

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