GENERAL INFO

Title: 000043917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29056
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: -779.175538256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6268 0.8220 -0.0025 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6846 -105.2064 -91.6159 -5.2563 0.0028 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -779.175538799 Eh
Zero-point correction 0.178685 Eh
Thermal correction to Energy 0.193307 Eh
Thermal correction to Enthalpy 0.194251 Eh
Thermal correction to Gibbs Free Energy 0.137146 Eh
Sum of electronic and zero-point Energies -778.996853 Eh
Sum of electronic and thermal Energies -778.982232 Eh
Sum of electronic and thermal Enthalpies -778.981288 Eh
Sum of electronic and thermal Free Energies -779.038393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6239 -0.8379 0.0025 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4986 -105.2518 -91.6159 5.1362 -0.0022 -0.0024

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