GENERAL INFO

Title: 000257204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161976
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: -800.118598017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 0.1268 1.2484 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1574 -105.3242 -100.8511 -0.9834 3.6742 6.9469

JOB |

Energies

Energy Value Units
SCF Done: -800.118581933 Eh
Zero-point correction 0.259483 Eh
Thermal correction to Energy 0.276763 Eh
Thermal correction to Enthalpy 0.277707 Eh
Thermal correction to Gibbs Free Energy 0.212700 Eh
Sum of electronic and zero-point Energies -799.859099 Eh
Sum of electronic and thermal Energies -799.841819 Eh
Sum of electronic and thermal Enthalpies -799.840875 Eh
Sum of electronic and thermal Free Energies -799.905882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5959 -0.6318 1.2826 2.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5562 -103.7450 -102.3131 -1.2024 -5.3746 -6.0650

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