GENERAL INFO

Title: 000058308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35420
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: -722.466262089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8157 1.7622 -0.5965 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8173 -94.8581 -86.4605 -0.2053 2.2019 9.3822

JOB |

Energies

Energy Value Units
SCF Done: -722.466260097 Eh
Zero-point correction 0.206440 Eh
Thermal correction to Energy 0.221518 Eh
Thermal correction to Enthalpy 0.222462 Eh
Thermal correction to Gibbs Free Energy 0.162700 Eh
Sum of electronic and zero-point Energies -722.259820 Eh
Sum of electronic and thermal Energies -722.244742 Eh
Sum of electronic and thermal Enthalpies -722.243798 Eh
Sum of electronic and thermal Free Energies -722.303560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -1.7305 -0.6606 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9144 -94.4627 -86.7844 -0.7540 -1.6010 -9.2633

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