GENERAL INFO

Title: 000131409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 8
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: -966.904869978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 -0.4998 1.0598 1.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1990 -94.0023 -103.4959 -14.6646 -0.0155 -0.9127

JOB |

Energies

Energy Value Units
SCF Done: -966.904867193 Eh
Zero-point correction 0.200394 Eh
Thermal correction to Energy 0.218987 Eh
Thermal correction to Enthalpy 0.219931 Eh
Thermal correction to Gibbs Free Energy 0.149477 Eh
Sum of electronic and zero-point Energies -966.704473 Eh
Sum of electronic and thermal Energies -966.685880 Eh
Sum of electronic and thermal Enthalpies -966.684936 Eh
Sum of electronic and thermal Free Energies -966.755390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.5003 -1.0617 1.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7086 -92.5206 -103.5493 14.7802 -0.0261 0.8974

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