GENERAL INFO

Title: 000048785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30090
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: -723.758921741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 -0.1033 -0.8830 1.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4905 -94.6725 -92.0233 2.6838 3.3622 3.3448

JOB |

Energies

Energy Value Units
SCF Done: -723.758948928 Eh
Zero-point correction 0.231612 Eh
Thermal correction to Energy 0.247048 Eh
Thermal correction to Enthalpy 0.247992 Eh
Thermal correction to Gibbs Free Energy 0.189468 Eh
Sum of electronic and zero-point Energies -723.527337 Eh
Sum of electronic and thermal Energies -723.511901 Eh
Sum of electronic and thermal Enthalpies -723.510957 Eh
Sum of electronic and thermal Free Energies -723.569481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 -0.4381 -0.7680 1.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0478 -92.5537 -93.6866 3.4226 2.3687 3.7150

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