GENERAL INFO

Title: 000020042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 5
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: -872.662998071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9137 -1.7269 -0.0531 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6913 -125.1756 -97.3035 -4.5098 -0.1286 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -872.662996722 Eh
Zero-point correction 0.214503 Eh
Thermal correction to Energy 0.229936 Eh
Thermal correction to Enthalpy 0.230881 Eh
Thermal correction to Gibbs Free Energy 0.171868 Eh
Sum of electronic and zero-point Energies -872.448493 Eh
Sum of electronic and thermal Energies -872.433060 Eh
Sum of electronic and thermal Enthalpies -872.432116 Eh
Sum of electronic and thermal Free Energies -872.491129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -1.7769 0.0032 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3495 -125.2409 -97.3012 4.3960 0.0363 0.0137

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