GENERAL INFO

Title: 000296619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.385793807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5204 -2.2126 1.1804 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4570 -89.1295 -98.0305 -13.3005 8.5642 3.5968

JOB |

Energies

Energy Value Units
SCF Done: -742.385774467 Eh
Zero-point correction 0.195950 Eh
Thermal correction to Energy 0.211422 Eh
Thermal correction to Enthalpy 0.212366 Eh
Thermal correction to Gibbs Free Energy 0.150430 Eh
Sum of electronic and zero-point Energies -742.189825 Eh
Sum of electronic and thermal Energies -742.174353 Eh
Sum of electronic and thermal Enthalpies -742.173409 Eh
Sum of electronic and thermal Free Energies -742.235345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -1.6682 -1.7575 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1578 -100.9699 -88.9882 -8.0305 -8.2236 -2.1539

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