GENERAL INFO

Title: 000297392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187122
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: -743.590242503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5406 2.9692 1.2930 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0627 -78.9815 -94.7054 7.0263 -2.4983 1.4551

JOB |

Energies

Energy Value Units
SCF Done: -743.590235810 Eh
Zero-point correction 0.219293 Eh
Thermal correction to Energy 0.234871 Eh
Thermal correction to Enthalpy 0.235815 Eh
Thermal correction to Gibbs Free Energy 0.175017 Eh
Sum of electronic and zero-point Energies -743.370942 Eh
Sum of electronic and thermal Energies -743.355365 Eh
Sum of electronic and thermal Enthalpies -743.354420 Eh
Sum of electronic and thermal Free Energies -743.415219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 3.0196 -1.2787 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9757 -78.4913 -94.9545 -7.4555 -1.9866 -1.2342

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