GENERAL INFO

Title: 000148466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -779.370762827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3647 4.1597 1.1640 7.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9193 -91.5834 -85.7769 5.6302 1.4112 -0.8831

JOB |

Energies

Energy Value Units
SCF Done: -779.370765059 Eh
Zero-point correction 0.193376 Eh
Thermal correction to Energy 0.208648 Eh
Thermal correction to Enthalpy 0.209592 Eh
Thermal correction to Gibbs Free Energy 0.148371 Eh
Sum of electronic and zero-point Energies -779.177390 Eh
Sum of electronic and thermal Energies -779.162118 Eh
Sum of electronic and thermal Enthalpies -779.161173 Eh
Sum of electronic and thermal Free Energies -779.222394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3380 -4.2443 -0.9919 7.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6787 -91.7616 -85.6571 -6.3754 -1.1228 -0.5471

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