GENERAL INFO

Title: 000251545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154933
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: -723.700604671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4323 -1.1075 -1.9543 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0872 -102.6393 -85.6193 -2.2673 4.4231 -0.8725

JOB |

Energies

Energy Value Units
SCF Done: -723.700589316 Eh
Zero-point correction 0.234472 Eh
Thermal correction to Energy 0.247991 Eh
Thermal correction to Enthalpy 0.248936 Eh
Thermal correction to Gibbs Free Energy 0.194115 Eh
Sum of electronic and zero-point Energies -723.466117 Eh
Sum of electronic and thermal Energies -723.452598 Eh
Sum of electronic and thermal Enthalpies -723.451654 Eh
Sum of electronic and thermal Free Energies -723.506475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 -1.1703 -1.9070 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7969 -102.8261 -85.6417 -2.0392 4.4609 -0.5258

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