GENERAL INFO

Title: 000245355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148531
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: -799.991341728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.1857 -0.0019 0.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9633 -79.1990 -98.9838 -0.0214 -9.1598 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -799.991356152 Eh
Zero-point correction 0.256448 Eh
Thermal correction to Energy 0.273731 Eh
Thermal correction to Enthalpy 0.274675 Eh
Thermal correction to Gibbs Free Energy 0.210751 Eh
Sum of electronic and zero-point Energies -799.734908 Eh
Sum of electronic and thermal Energies -799.717625 Eh
Sum of electronic and thermal Enthalpies -799.716681 Eh
Sum of electronic and thermal Free Energies -799.780605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.1858 -0.0035 0.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5428 -79.0951 -102.4060 0.0005 6.1554 -0.0050

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