GENERAL INFO

Title: 000277194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174130
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: -723.765184607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -1.3475 -1.3781 1.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1003 -96.2908 -91.6261 -1.2189 -5.0463 4.8456

JOB |

Energies

Energy Value Units
SCF Done: -723.765166144 Eh
Zero-point correction 0.231343 Eh
Thermal correction to Energy 0.247210 Eh
Thermal correction to Enthalpy 0.248154 Eh
Thermal correction to Gibbs Free Energy 0.187282 Eh
Sum of electronic and zero-point Energies -723.533823 Eh
Sum of electronic and thermal Energies -723.517956 Eh
Sum of electronic and thermal Enthalpies -723.517012 Eh
Sum of electronic and thermal Free Energies -723.577884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 -1.7387 -0.9346 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2326 -92.6619 -94.1922 -2.8880 -4.2159 6.0167

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