GENERAL INFO

Title: 000012840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -737.717081288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3478 0.7515 0.0543 6.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3103 -95.9242 -77.5013 1.8020 1.7324 0.9939

JOB |

Energies

Energy Value Units
SCF Done: -737.717085393 Eh
Zero-point correction 0.122405 Eh
Thermal correction to Energy 0.134017 Eh
Thermal correction to Enthalpy 0.134961 Eh
Thermal correction to Gibbs Free Energy 0.083443 Eh
Sum of electronic and zero-point Energies -737.594680 Eh
Sum of electronic and thermal Energies -737.583068 Eh
Sum of electronic and thermal Enthalpies -737.582124 Eh
Sum of electronic and thermal Free Energies -737.633642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3317 -0.8441 -0.2452 6.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8909 -95.7603 -77.7388 2.3293 -2.0055 -1.4294

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