GENERAL INFO

Title: 000031187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20367
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: -779.283063913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8033 -2.7827 0.0028 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7910 -104.9783 -91.1965 1.7631 -0.0049 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -779.283074179 Eh
Zero-point correction 0.181014 Eh
Thermal correction to Energy 0.194295 Eh
Thermal correction to Enthalpy 0.195239 Eh
Thermal correction to Gibbs Free Energy 0.140368 Eh
Sum of electronic and zero-point Energies -779.102060 Eh
Sum of electronic and thermal Energies -779.088779 Eh
Sum of electronic and thermal Enthalpies -779.087835 Eh
Sum of electronic and thermal Free Energies -779.142706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7549 -2.8305 0.0028 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7513 -105.0932 -91.1967 0.5074 -0.0041 0.0007

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