GENERAL INFO

Title: 000276554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.597141654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8697 5.6228 -2.8573 6.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3586 -86.5670 -98.2087 -8.0670 8.5806 5.1491

JOB |

Energies

Energy Value Units
SCF Done: -743.597173792 Eh
Zero-point correction 0.221288 Eh
Thermal correction to Energy 0.235884 Eh
Thermal correction to Enthalpy 0.236828 Eh
Thermal correction to Gibbs Free Energy 0.177637 Eh
Sum of electronic and zero-point Energies -743.375886 Eh
Sum of electronic and thermal Energies -743.361290 Eh
Sum of electronic and thermal Enthalpies -743.360346 Eh
Sum of electronic and thermal Free Energies -743.419537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2456 -6.2183 -1.3445 6.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6033 -102.0960 -89.2753 9.8505 -2.3570 2.8822

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