GENERAL INFO

Title: 000010991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 3
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: -587.443237202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 2.9567 -2.7170 4.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2335 -68.1885 -71.3807 -6.8107 22.3541 -2.1277

JOB |

Energies

Energy Value Units
SCF Done: -587.443228224 Eh
Zero-point correction 0.110778 Eh
Thermal correction to Energy 0.123233 Eh
Thermal correction to Enthalpy 0.124177 Eh
Thermal correction to Gibbs Free Energy 0.068899 Eh
Sum of electronic and zero-point Energies -587.332450 Eh
Sum of electronic and thermal Energies -587.319996 Eh
Sum of electronic and thermal Enthalpies -587.319051 Eh
Sum of electronic and thermal Free Energies -587.374329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4517 -0.8846 3.9134 4.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6456 -71.2080 -68.4422 -16.5729 17.2028 -0.3584

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