GENERAL INFO

Title: 000168843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102999
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: -589.966730072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9862 0.0013 2.5647 3.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0864 -82.8095 -69.4887 -0.0038 -2.8482 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -589.966744164 Eh
Zero-point correction 0.164382 Eh
Thermal correction to Energy 0.173373 Eh
Thermal correction to Enthalpy 0.174317 Eh
Thermal correction to Gibbs Free Energy 0.129883 Eh
Sum of electronic and zero-point Energies -589.802362 Eh
Sum of electronic and thermal Energies -589.793372 Eh
Sum of electronic and thermal Enthalpies -589.792427 Eh
Sum of electronic and thermal Free Energies -589.836861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0255 -0.0002 -2.5181 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2305 -82.8094 -69.5788 0.0008 2.6807 -0.0008

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