GENERAL INFO

Title: 000266917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165529
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: -723.722564774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 -4.0806 1.7242 4.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9020 -96.9684 -89.4551 0.9706 -3.7556 -0.3605

JOB |

Energies

Energy Value Units
SCF Done: -723.722528969 Eh
Zero-point correction 0.233042 Eh
Thermal correction to Energy 0.247670 Eh
Thermal correction to Enthalpy 0.248615 Eh
Thermal correction to Gibbs Free Energy 0.190797 Eh
Sum of electronic and zero-point Energies -723.489487 Eh
Sum of electronic and thermal Energies -723.474859 Eh
Sum of electronic and thermal Enthalpies -723.473914 Eh
Sum of electronic and thermal Free Energies -723.531732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4942 3.9889 2.0497 4.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4141 -97.2296 -89.2289 1.0188 4.4174 -0.1888

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