GENERAL INFO

Title: 000074771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -646.484446446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1322 -0.0056 0.0795 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5263 -87.1350 -82.7587 0.0992 4.9749 0.1125

JOB |

Energies

Energy Value Units
SCF Done: -646.484430880 Eh
Zero-point correction 0.200196 Eh
Thermal correction to Energy 0.213290 Eh
Thermal correction to Enthalpy 0.214234 Eh
Thermal correction to Gibbs Free Energy 0.158949 Eh
Sum of electronic and zero-point Energies -646.284235 Eh
Sum of electronic and thermal Energies -646.271141 Eh
Sum of electronic and thermal Enthalpies -646.270197 Eh
Sum of electronic and thermal Free Energies -646.325481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1340 0.0009 0.0486 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5712 -87.1382 -83.0188 -0.0006 -4.8446 -0.0053

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