GENERAL INFO

Title: 000252492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159190
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: -742.410405196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2288 -1.0911 4.6064 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0656 -82.8500 -91.1730 -7.0661 -8.0493 3.4352

JOB |

Energies

Energy Value Units
SCF Done: -742.410410804 Eh
Zero-point correction 0.197566 Eh
Thermal correction to Energy 0.212018 Eh
Thermal correction to Enthalpy 0.212963 Eh
Thermal correction to Gibbs Free Energy 0.154168 Eh
Sum of electronic and zero-point Energies -742.212845 Eh
Sum of electronic and thermal Energies -742.198392 Eh
Sum of electronic and thermal Enthalpies -742.197448 Eh
Sum of electronic and thermal Free Energies -742.256243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1627 -4.1466 -2.2899 4.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6690 -90.7161 -84.6471 -1.5343 -10.5680 -3.6182

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