GENERAL INFO

Title: 000019390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 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: -908.365903585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4339 -5.2939 -1.0817 6.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3187 -97.2841 -105.9713 0.7559 -3.6965 1.1177

JOB |

Energies

Energy Value Units
SCF Done: -908.365909490 Eh
Zero-point correction 0.178548 Eh
Thermal correction to Energy 0.193878 Eh
Thermal correction to Enthalpy 0.194822 Eh
Thermal correction to Gibbs Free Energy 0.133061 Eh
Sum of electronic and zero-point Energies -908.187362 Eh
Sum of electronic and thermal Energies -908.172031 Eh
Sum of electronic and thermal Enthalpies -908.171087 Eh
Sum of electronic and thermal Free Energies -908.232848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2256 -5.5663 -0.1175 6.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7509 -96.3968 -105.5464 0.0366 -2.0793 -1.0440

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