GENERAL INFO

Title: 000267951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164772
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: -742.419272727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4230 0.3780 -0.0731 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8032 -87.4688 -89.0308 17.2874 -4.1105 -0.1522

JOB |

Energies

Energy Value Units
SCF Done: -742.419257281 Eh
Zero-point correction 0.197386 Eh
Thermal correction to Energy 0.212585 Eh
Thermal correction to Enthalpy 0.213529 Eh
Thermal correction to Gibbs Free Energy 0.152784 Eh
Sum of electronic and zero-point Energies -742.221871 Eh
Sum of electronic and thermal Energies -742.206673 Eh
Sum of electronic and thermal Enthalpies -742.205729 Eh
Sum of electronic and thermal Free Energies -742.266473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4123 0.4694 -0.0189 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9519 -86.5230 -89.0086 18.7398 -0.0402 0.0138

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