GENERAL INFO

Title: 000228575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135388
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: -799.972225168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0001 3.9020 3.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1568 -93.2533 -104.0959 -20.3367 -0.0252 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -799.972206070 Eh
Zero-point correction 0.257397 Eh
Thermal correction to Energy 0.274896 Eh
Thermal correction to Enthalpy 0.275840 Eh
Thermal correction to Gibbs Free Energy 0.207865 Eh
Sum of electronic and zero-point Energies -799.714809 Eh
Sum of electronic and thermal Energies -799.697310 Eh
Sum of electronic and thermal Enthalpies -799.696366 Eh
Sum of electronic and thermal Free Energies -799.764341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.9020 0.0006 3.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3095 -102.7057 -92.1011 -0.0032 -21.1134 0.0020

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