GENERAL INFO

Title: 000069308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42380
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: -589.852311508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2816 -3.4221 0.3762 7.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7995 -68.3033 -70.9521 3.6447 0.1296 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -589.852313578 Eh
Zero-point correction 0.159269 Eh
Thermal correction to Energy 0.170401 Eh
Thermal correction to Enthalpy 0.171345 Eh
Thermal correction to Gibbs Free Energy 0.121358 Eh
Sum of electronic and zero-point Energies -589.693044 Eh
Sum of electronic and thermal Energies -589.681912 Eh
Sum of electronic and thermal Enthalpies -589.680968 Eh
Sum of electronic and thermal Free Energies -589.730956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1922 3.6011 -0.0009 7.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5497 -68.2335 -70.9748 3.8066 0.0019 -0.0077

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