GENERAL INFO

Title: 000269723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO4
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: -700.749546874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 6.7328 0.0052 6.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1604 -76.9514 -79.2027 -9.2449 -0.0042 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -700.749551576 Eh
Zero-point correction 0.125912 Eh
Thermal correction to Energy 0.136833 Eh
Thermal correction to Enthalpy 0.137777 Eh
Thermal correction to Gibbs Free Energy 0.089028 Eh
Sum of electronic and zero-point Energies -700.623639 Eh
Sum of electronic and thermal Energies -700.612719 Eh
Sum of electronic and thermal Enthalpies -700.611775 Eh
Sum of electronic and thermal Free Energies -700.660524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4385 6.6941 0.0017 6.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6431 -77.5741 -79.2027 -9.7840 -0.0030 -0.0065

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