GENERAL INFO

Title: 000231394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4
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: -800.114470807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7613 1.5514 2.5562 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2253 -87.1150 -98.7800 -5.6386 3.1939 -4.9109

JOB |

Energies

Energy Value Units
SCF Done: -800.114451859 Eh
Zero-point correction 0.259952 Eh
Thermal correction to Energy 0.276947 Eh
Thermal correction to Enthalpy 0.277892 Eh
Thermal correction to Gibbs Free Energy 0.214736 Eh
Sum of electronic and zero-point Energies -799.854500 Eh
Sum of electronic and thermal Energies -799.837505 Eh
Sum of electronic and thermal Enthalpies -799.836560 Eh
Sum of electronic and thermal Free Energies -799.899716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6632 1.4801 -2.7347 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9509 -84.5951 -99.5327 5.7580 1.8900 2.8683

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