GENERAL INFO

Title: 000078554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 3
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: -589.846526540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4632 -1.6394 -1.1783 6.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4970 -66.5717 -71.3001 -0.7360 -0.2390 2.2809

JOB |

Energies

Energy Value Units
SCF Done: -589.846527437 Eh
Zero-point correction 0.158867 Eh
Thermal correction to Energy 0.170151 Eh
Thermal correction to Enthalpy 0.171096 Eh
Thermal correction to Gibbs Free Energy 0.121386 Eh
Sum of electronic and zero-point Energies -589.687660 Eh
Sum of electronic and thermal Energies -589.676376 Eh
Sum of electronic and thermal Enthalpies -589.675432 Eh
Sum of electronic and thermal Free Energies -589.725141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4877 1.9365 -0.0536 6.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1845 -65.8538 -71.5511 0.1790 0.5694 -1.9144

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