GENERAL INFO

Title: 000222093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130192
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: -742.262127982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5947 -1.3275 -0.7290 10.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8842 -80.1754 -89.3498 5.2864 -0.3113 0.6359

JOB |

Energies

Energy Value Units
SCF Done: -742.262106824 Eh
Zero-point correction 0.195516 Eh
Thermal correction to Energy 0.209545 Eh
Thermal correction to Enthalpy 0.210489 Eh
Thermal correction to Gibbs Free Energy 0.153814 Eh
Sum of electronic and zero-point Energies -742.066591 Eh
Sum of electronic and thermal Energies -742.052562 Eh
Sum of electronic and thermal Enthalpies -742.051618 Eh
Sum of electronic and thermal Free Energies -742.108293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5134 -1.9998 0.0431 10.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2065 -79.4656 -89.3891 4.0727 -0.1125 0.0937

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