GENERAL INFO

Title: 000241434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146521
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: -723.735565135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5854 0.4246 3.0365 7.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3900 -73.5937 -86.6145 8.4203 7.7213 -8.0963

JOB |

Energies

Energy Value Units
SCF Done: -723.735547444 Eh
Zero-point correction 0.232153 Eh
Thermal correction to Energy 0.247825 Eh
Thermal correction to Enthalpy 0.248769 Eh
Thermal correction to Gibbs Free Energy 0.186793 Eh
Sum of electronic and zero-point Energies -723.503395 Eh
Sum of electronic and thermal Energies -723.487723 Eh
Sum of electronic and thermal Enthalpies -723.486778 Eh
Sum of electronic and thermal Free Energies -723.548755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1319 -1.9788 -3.3550 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9176 -78.4408 -93.1766 -14.5907 -9.9097 -6.2255

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