GENERAL INFO

Title: 000260897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158822
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: -723.720448305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8723 2.8689 -1.0238 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3144 -96.8355 -88.0799 -0.3316 0.5602 0.8876

JOB |

Energies

Energy Value Units
SCF Done: -723.720445144 Eh
Zero-point correction 0.234504 Eh
Thermal correction to Energy 0.248305 Eh
Thermal correction to Enthalpy 0.249249 Eh
Thermal correction to Gibbs Free Energy 0.193532 Eh
Sum of electronic and zero-point Energies -723.485942 Eh
Sum of electronic and thermal Energies -723.472140 Eh
Sum of electronic and thermal Enthalpies -723.471196 Eh
Sum of electronic and thermal Free Energies -723.526913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8764 -2.7258 1.3513 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6794 -96.5369 -88.4788 0.5073 -0.7424 1.9500

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