GENERAL INFO

Title: 000277195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174122
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: -723.761039202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 -1.0024 -1.3327 1.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3017 -95.4289 -88.0094 -2.3437 -2.8444 5.5573

JOB |

Energies

Energy Value Units
SCF Done: -723.761038804 Eh
Zero-point correction 0.231787 Eh
Thermal correction to Energy 0.247452 Eh
Thermal correction to Enthalpy 0.248397 Eh
Thermal correction to Gibbs Free Energy 0.186966 Eh
Sum of electronic and zero-point Energies -723.529252 Eh
Sum of electronic and thermal Energies -723.513586 Eh
Sum of electronic and thermal Enthalpies -723.512642 Eh
Sum of electronic and thermal Free Energies -723.574073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 -0.9573 1.2757 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9448 -94.7907 -88.1962 2.3802 -2.2862 -5.9828

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