GENERAL INFO

Title: 000246644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151565
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: -723.686346192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3917 2.8039 1.2510 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3291 -96.2671 -89.7414 -4.0345 1.3616 -5.3514

JOB |

Energies

Energy Value Units
SCF Done: -723.686259458 Eh
Zero-point correction 0.232411 Eh
Thermal correction to Energy 0.247847 Eh
Thermal correction to Enthalpy 0.248791 Eh
Thermal correction to Gibbs Free Energy 0.187731 Eh
Sum of electronic and zero-point Energies -723.453848 Eh
Sum of electronic and thermal Energies -723.438412 Eh
Sum of electronic and thermal Enthalpies -723.437468 Eh
Sum of electronic and thermal Free Energies -723.498528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5059 -2.9769 -0.0579 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9274 -99.1866 -86.8385 -2.4962 -2.9013 0.6651

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