GENERAL INFO

Title: 000006455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -685.733251218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3752 0.1370 -1.3646 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6888 -92.1832 -82.1809 0.3996 -4.3307 -1.0217

JOB |

Energies

Energy Value Units
SCF Done: -685.733248597 Eh
Zero-point correction 0.227377 Eh
Thermal correction to Energy 0.241826 Eh
Thermal correction to Enthalpy 0.242770 Eh
Thermal correction to Gibbs Free Energy 0.186779 Eh
Sum of electronic and zero-point Energies -685.505872 Eh
Sum of electronic and thermal Energies -685.491423 Eh
Sum of electronic and thermal Enthalpies -685.490478 Eh
Sum of electronic and thermal Free Energies -685.546470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3656 -0.2731 -1.3537 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9503 -91.8994 -82.4171 0.7771 4.1066 1.9569

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