GENERAL INFO

Title: 000048564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30215
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: -723.760449993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 0.9229 -0.4970 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9612 -89.1241 -95.9895 3.5719 -2.9467 -4.4053

JOB |

Energies

Energy Value Units
SCF Done: -723.760399538 Eh
Zero-point correction 0.231877 Eh
Thermal correction to Energy 0.247420 Eh
Thermal correction to Enthalpy 0.248364 Eh
Thermal correction to Gibbs Free Energy 0.188124 Eh
Sum of electronic and zero-point Energies -723.528522 Eh
Sum of electronic and thermal Energies -723.512979 Eh
Sum of electronic and thermal Enthalpies -723.512035 Eh
Sum of electronic and thermal Free Energies -723.572276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6243 0.9925 0.4097 1.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6918 -88.6900 -96.7350 -4.1539 -2.7666 3.5984

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