GENERAL INFO

Title: 000105480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -816.395608101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2601 -1.6446 1.1779 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2261 -87.5806 -96.0941 -20.6983 -7.0659 -5.6525

JOB |

Energies

Energy Value Units
SCF Done: -816.395631285 Eh
Zero-point correction 0.178868 Eh
Thermal correction to Energy 0.193264 Eh
Thermal correction to Enthalpy 0.194209 Eh
Thermal correction to Gibbs Free Energy 0.136234 Eh
Sum of electronic and zero-point Energies -816.216764 Eh
Sum of electronic and thermal Energies -816.202367 Eh
Sum of electronic and thermal Enthalpies -816.201423 Eh
Sum of electronic and thermal Free Energies -816.259397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2797 1.5573 1.2561 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9057 -89.0831 -96.2857 -20.3462 6.3364 6.3013

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