GENERAL INFO

Title: 000058047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -910.781031327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 0.0268 -3.3018 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9370 -89.8603 -111.5516 -1.0629 -6.1215 -5.9526

JOB |

Energies

Energy Value Units
SCF Done: -910.781025885 Eh
Zero-point correction 0.222129 Eh
Thermal correction to Energy 0.239102 Eh
Thermal correction to Enthalpy 0.240046 Eh
Thermal correction to Gibbs Free Energy 0.174762 Eh
Sum of electronic and zero-point Energies -910.558897 Eh
Sum of electronic and thermal Energies -910.541924 Eh
Sum of electronic and thermal Enthalpies -910.540980 Eh
Sum of electronic and thermal Free Energies -910.606264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.1941 3.4635 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0140 -90.5473 -111.6855 -0.5597 -6.0809 5.9201

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