GENERAL INFO

Title: 000026181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17119
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: -589.957960982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 -0.8489 0.0025 1.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2383 -70.9762 -73.4102 9.0236 0.0021 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -589.957962053 Eh
Zero-point correction 0.160316 Eh
Thermal correction to Energy 0.171846 Eh
Thermal correction to Enthalpy 0.172790 Eh
Thermal correction to Gibbs Free Energy 0.122136 Eh
Sum of electronic and zero-point Energies -589.797646 Eh
Sum of electronic and thermal Energies -589.786116 Eh
Sum of electronic and thermal Enthalpies -589.785172 Eh
Sum of electronic and thermal Free Energies -589.835826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5438 -0.8507 0.0023 1.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0633 -71.0461 -73.4103 8.8570 -0.0021 0.0046

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