GENERAL INFO

Title: 000290112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O5
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: -876.411704429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 -1.7668 -4.0439 4.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5042 -114.5051 -101.5142 7.9996 -15.1430 2.0798

JOB |

Energies

Energy Value Units
SCF Done: -876.411698020 Eh
Zero-point correction 0.285120 Eh
Thermal correction to Energy 0.303731 Eh
Thermal correction to Enthalpy 0.304675 Eh
Thermal correction to Gibbs Free Energy 0.236493 Eh
Sum of electronic and zero-point Energies -876.126578 Eh
Sum of electronic and thermal Energies -876.107967 Eh
Sum of electronic and thermal Enthalpies -876.107023 Eh
Sum of electronic and thermal Free Energies -876.175205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 -1.8657 3.9957 4.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7745 -114.6555 -102.2208 -7.0197 -14.9167 -2.8391

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