GENERAL INFO

Title: 000056075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36720
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: -685.613186327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2761 0.0001 3.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0608 -102.0411 -75.3666 -0.0030 7.7781 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -685.613190116 Eh
Zero-point correction 0.224263 Eh
Thermal correction to Energy 0.239607 Eh
Thermal correction to Enthalpy 0.240551 Eh
Thermal correction to Gibbs Free Energy 0.179134 Eh
Sum of electronic and zero-point Energies -685.388927 Eh
Sum of electronic and thermal Energies -685.373583 Eh
Sum of electronic and thermal Enthalpies -685.372639 Eh
Sum of electronic and thermal Free Energies -685.434057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.2761 -0.0001 3.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9449 -101.9723 -75.4826 -0.0011 -7.7450 -0.0020

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