GENERAL INFO

Title: 000173610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107568
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: -589.972569162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7550 6.2365 0.0193 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1622 -71.3894 -73.1768 -0.8452 -2.4589 0.2137

JOB |

Energies

Energy Value Units
SCF Done: -589.972574793 Eh
Zero-point correction 0.160964 Eh
Thermal correction to Energy 0.171550 Eh
Thermal correction to Enthalpy 0.172494 Eh
Thermal correction to Gibbs Free Energy 0.125006 Eh
Sum of electronic and zero-point Energies -589.811611 Eh
Sum of electronic and thermal Energies -589.801025 Eh
Sum of electronic and thermal Enthalpies -589.800081 Eh
Sum of electronic and thermal Free Energies -589.847569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7883 -0.6327 0.0134 6.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7529 -59.5755 -73.5950 2.5216 -0.0162 -0.0159

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