GENERAL INFO

Title: 000000846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -722.561039665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0056 0.0714 -0.3322 1.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0670 -76.2847 -96.8091 -5.1093 -0.7058 2.4865

JOB |

Energies

Energy Value Units
SCF Done: -722.561022848 Eh
Zero-point correction 0.211017 Eh
Thermal correction to Energy 0.225412 Eh
Thermal correction to Enthalpy 0.226356 Eh
Thermal correction to Gibbs Free Energy 0.168727 Eh
Sum of electronic and zero-point Energies -722.350006 Eh
Sum of electronic and thermal Energies -722.335611 Eh
Sum of electronic and thermal Enthalpies -722.334667 Eh
Sum of electronic and thermal Free Energies -722.392296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0119 -0.0686 -0.3131 1.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5845 -76.2200 -96.9554 -4.9825 -0.0524 -1.3487

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