GENERAL INFO

Title: 000076230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -779.280645735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2407 -8.0473 0.9811 8.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9400 -93.5875 -93.9808 4.2270 0.9593 -0.2071

JOB |

Energies

Energy Value Units
SCF Done: -779.280668668 Eh
Zero-point correction 0.182878 Eh
Thermal correction to Energy 0.196481 Eh
Thermal correction to Enthalpy 0.197425 Eh
Thermal correction to Gibbs Free Energy 0.142496 Eh
Sum of electronic and zero-point Energies -779.097791 Eh
Sum of electronic and thermal Energies -779.084188 Eh
Sum of electronic and thermal Enthalpies -779.083244 Eh
Sum of electronic and thermal Free Energies -779.138172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4650 -7.5029 0.0013 8.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3955 -93.3410 -94.1441 5.4325 0.0018 -0.0277

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