GENERAL INFO

Title: 000027054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18749
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: -589.848468865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9809 -4.3327 1.9789 4.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9694 -73.8792 -72.5394 5.1648 9.7122 -2.1836

JOB |

Energies

Energy Value Units
SCF Done: -589.848456389 Eh
Zero-point correction 0.159986 Eh
Thermal correction to Energy 0.170929 Eh
Thermal correction to Enthalpy 0.171873 Eh
Thermal correction to Gibbs Free Energy 0.122464 Eh
Sum of electronic and zero-point Energies -589.688471 Eh
Sum of electronic and thermal Energies -589.677527 Eh
Sum of electronic and thermal Enthalpies -589.676583 Eh
Sum of electronic and thermal Free Energies -589.725993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 4.0382 2.0085 4.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0198 -70.9284 -72.3152 7.3729 -9.8584 0.2122

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