GENERAL INFO

Title: 000066831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.418162669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.9224 -0.0004 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0776 -82.7529 -89.0340 -0.0004 -1.0687 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -742.418164819 Eh
Zero-point correction 0.197052 Eh
Thermal correction to Energy 0.212507 Eh
Thermal correction to Enthalpy 0.213452 Eh
Thermal correction to Gibbs Free Energy 0.153582 Eh
Sum of electronic and zero-point Energies -742.221113 Eh
Sum of electronic and thermal Energies -742.205657 Eh
Sum of electronic and thermal Enthalpies -742.204713 Eh
Sum of electronic and thermal Free Energies -742.264583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.9224 0.0001 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0394 -82.6902 -89.0722 0.0000 -0.0178 -0.0006

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