GENERAL INFO

Title: 000258519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160950
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: -800.032031548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 4.6844 0.2239 4.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6582 -93.9439 -90.1105 -0.0864 0.7255 -0.1990

JOB |

Energies

Energy Value Units
SCF Done: -800.032030691 Eh
Zero-point correction 0.256636 Eh
Thermal correction to Energy 0.274848 Eh
Thermal correction to Enthalpy 0.275792 Eh
Thermal correction to Gibbs Free Energy 0.204684 Eh
Sum of electronic and zero-point Energies -799.775394 Eh
Sum of electronic and thermal Energies -799.757183 Eh
Sum of electronic and thermal Enthalpies -799.756239 Eh
Sum of electronic and thermal Free Energies -799.827346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 -4.6880 0.1295 4.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6453 -94.5497 -90.1201 0.0674 -0.5459 0.1883

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