GENERAL INFO

Title: 000080450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50658
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: -722.475788819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9129 1.3077 -2.0450 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0132 -79.5517 -86.4937 10.3417 10.1842 -0.5009

JOB |

Energies

Energy Value Units
SCF Done: -722.475791183 Eh
Zero-point correction 0.209683 Eh
Thermal correction to Energy 0.224331 Eh
Thermal correction to Enthalpy 0.225275 Eh
Thermal correction to Gibbs Free Energy 0.164684 Eh
Sum of electronic and zero-point Energies -722.266108 Eh
Sum of electronic and thermal Energies -722.251461 Eh
Sum of electronic and thermal Enthalpies -722.250516 Eh
Sum of electronic and thermal Free Energies -722.311107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9325 -1.3408 -1.9949 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9632 -79.5893 -86.8490 10.5235 -10.6777 0.6631

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