GENERAL INFO

Title: 000006464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3626
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: -723.759061681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 1.7055 0.9054 1.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8253 -86.6169 -93.3689 0.6510 -1.0887 5.3777

JOB |

Energies

Energy Value Units
SCF Done: -723.759053679 Eh
Zero-point correction 0.231742 Eh
Thermal correction to Energy 0.247073 Eh
Thermal correction to Enthalpy 0.248018 Eh
Thermal correction to Gibbs Free Energy 0.189552 Eh
Sum of electronic and zero-point Energies -723.527312 Eh
Sum of electronic and thermal Energies -723.511980 Eh
Sum of electronic and thermal Enthalpies -723.511036 Eh
Sum of electronic and thermal Free Energies -723.569502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 1.8255 -0.4957 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8780 -84.7385 -95.4227 0.5649 -1.3991 -3.1803

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