GENERAL INFO

Title: 000273944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170211
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: -723.763686819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5062 4.1973 -2.3766 6.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3536 -96.4103 -88.6540 -8.5980 4.2045 2.2621

JOB |

Energies

Energy Value Units
SCF Done: -723.763685746 Eh
Zero-point correction 0.234494 Eh
Thermal correction to Energy 0.248998 Eh
Thermal correction to Enthalpy 0.249942 Eh
Thermal correction to Gibbs Free Energy 0.191839 Eh
Sum of electronic and zero-point Energies -723.529191 Eh
Sum of electronic and thermal Energies -723.514688 Eh
Sum of electronic and thermal Enthalpies -723.513744 Eh
Sum of electronic and thermal Free Energies -723.571846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7324 5.2740 1.3497 6.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9958 -94.1598 -88.1831 8.0050 3.0053 -0.3145

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