GENERAL INFO

Title: 000256144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163372
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: -800.025795893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9603 -0.8094 2.2130 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7806 -93.5285 -102.8527 13.4249 -1.5706 -4.1497

JOB |

Energies

Energy Value Units
SCF Done: -800.025834606 Eh
Zero-point correction 0.257708 Eh
Thermal correction to Energy 0.275639 Eh
Thermal correction to Enthalpy 0.276583 Eh
Thermal correction to Gibbs Free Energy 0.210764 Eh
Sum of electronic and zero-point Energies -799.768127 Eh
Sum of electronic and thermal Energies -799.750195 Eh
Sum of electronic and thermal Enthalpies -799.749251 Eh
Sum of electronic and thermal Free Energies -799.815071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8689 -0.8039 -2.2926 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5307 -100.6677 -93.4976 -8.8602 9.8895 -5.9698

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