GENERAL INFO

Title: 000274641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169715
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: -723.761381677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 1.2350 -0.8960 1.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3036 -92.1262 -93.5006 4.5867 -2.4933 -4.6814

JOB |

Energies

Energy Value Units
SCF Done: -723.761361765 Eh
Zero-point correction 0.232089 Eh
Thermal correction to Energy 0.247559 Eh
Thermal correction to Enthalpy 0.248503 Eh
Thermal correction to Gibbs Free Energy 0.188410 Eh
Sum of electronic and zero-point Energies -723.529272 Eh
Sum of electronic and thermal Energies -723.513803 Eh
Sum of electronic and thermal Enthalpies -723.512859 Eh
Sum of electronic and thermal Free Energies -723.572952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 1.4296 0.5323 1.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5171 -89.6648 -95.8574 -5.0233 -1.0825 3.5778

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