GENERAL INFO

Title: 000277193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3
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: -723.765552403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0800 0.2787 1.0666 2.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8513 -96.3398 -92.9508 -0.9463 4.5795 0.4933

JOB |

Energies

Energy Value Units
SCF Done: -723.765591016 Eh
Zero-point correction 0.231116 Eh
Thermal correction to Energy 0.246821 Eh
Thermal correction to Enthalpy 0.247765 Eh
Thermal correction to Gibbs Free Energy 0.188392 Eh
Sum of electronic and zero-point Energies -723.534475 Eh
Sum of electronic and thermal Energies -723.518770 Eh
Sum of electronic and thermal Enthalpies -723.517826 Eh
Sum of electronic and thermal Free Energies -723.577199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0823 0.3190 -1.0498 2.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8546 -96.5690 -93.0381 0.9822 4.3255 -0.4676

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