GENERAL INFO

Title: 000275405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.272266093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8461 -0.1779 -0.1200 9.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5127 -70.3354 -89.2464 -9.2643 0.6636 -1.7273

JOB |

Energies

Energy Value Units
SCF Done: -742.272273022 Eh
Zero-point correction 0.195964 Eh
Thermal correction to Energy 0.210687 Eh
Thermal correction to Enthalpy 0.211631 Eh
Thermal correction to Gibbs Free Energy 0.153294 Eh
Sum of electronic and zero-point Energies -742.076309 Eh
Sum of electronic and thermal Energies -742.061587 Eh
Sum of electronic and thermal Enthalpies -742.060642 Eh
Sum of electronic and thermal Free Energies -742.118979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8475 -0.1264 0.0037 9.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4725 -69.6596 -89.4030 -8.1701 0.0622 0.0172

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