GENERAL INFO

Title: 000048752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30118
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: -723.766830672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2764 -0.1904 -0.0479 1.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3807 -87.5047 -100.1318 8.5399 -0.8894 -1.4048

JOB |

Energies

Energy Value Units
SCF Done: -723.766769949 Eh
Zero-point correction 0.230794 Eh
Thermal correction to Energy 0.245910 Eh
Thermal correction to Enthalpy 0.246854 Eh
Thermal correction to Gibbs Free Energy 0.188815 Eh
Sum of electronic and zero-point Energies -723.535976 Eh
Sum of electronic and thermal Energies -723.520860 Eh
Sum of electronic and thermal Enthalpies -723.519916 Eh
Sum of electronic and thermal Free Energies -723.577955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 0.2233 -0.0456 1.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8449 -87.8962 -100.2683 8.5768 -0.4044 -0.3690

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