GENERAL INFO

Title: 000229917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141240
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: -800.089581674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3441 -5.6191 0.0355 5.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5038 -103.5031 -95.5120 36.5050 -0.1919 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -800.089586646 Eh
Zero-point correction 0.256362 Eh
Thermal correction to Energy 0.273423 Eh
Thermal correction to Enthalpy 0.274367 Eh
Thermal correction to Gibbs Free Energy 0.208908 Eh
Sum of electronic and zero-point Energies -799.833224 Eh
Sum of electronic and thermal Energies -799.816164 Eh
Sum of electronic and thermal Enthalpies -799.815219 Eh
Sum of electronic and thermal Free Energies -799.880679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2911 5.6314 0.0489 5.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1640 -104.2950 -95.5114 36.9517 0.3091 0.0512

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