GENERAL INFO

Title: 000088439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -700.809306912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3517 0.2514 -0.0006 1.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3804 -87.2414 -79.0033 3.7390 -0.0027 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -700.809305704 Eh
Zero-point correction 0.126952 Eh
Thermal correction to Energy 0.137845 Eh
Thermal correction to Enthalpy 0.138789 Eh
Thermal correction to Gibbs Free Energy 0.089549 Eh
Sum of electronic and zero-point Energies -700.682354 Eh
Sum of electronic and thermal Energies -700.671461 Eh
Sum of electronic and thermal Enthalpies -700.670517 Eh
Sum of electronic and thermal Free Energies -700.719757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 0.2443 0.0007 1.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4460 -87.2945 -79.0032 -3.6437 -0.0037 -0.0032

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