GENERAL INFO

Title: 000048783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 3
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: -723.765293612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 0.5255 -0.4914 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3685 -92.8612 -93.9561 -3.4622 2.9184 -3.3728

JOB |

Energies

Energy Value Units
SCF Done: -723.765280892 Eh
Zero-point correction 0.231886 Eh
Thermal correction to Energy 0.247338 Eh
Thermal correction to Enthalpy 0.248282 Eh
Thermal correction to Gibbs Free Energy 0.188615 Eh
Sum of electronic and zero-point Energies -723.533395 Eh
Sum of electronic and thermal Energies -723.517943 Eh
Sum of electronic and thermal Enthalpies -723.516999 Eh
Sum of electronic and thermal Free Energies -723.576666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2505 -0.5075 -0.4473 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0695 -92.8791 -94.2401 -3.6463 -2.9289 3.1943

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