GENERAL INFO

Title: 000113444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87600
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: -589.975735026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8656 5.6857 -1.0366 6.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2380 -79.6521 -70.9704 1.8418 0.3308 1.6060

JOB |

Energies

Energy Value Units
SCF Done: -589.975742123 Eh
Zero-point correction 0.160483 Eh
Thermal correction to Energy 0.171821 Eh
Thermal correction to Enthalpy 0.172765 Eh
Thermal correction to Gibbs Free Energy 0.122325 Eh
Sum of electronic and zero-point Energies -589.815259 Eh
Sum of electronic and thermal Energies -589.803921 Eh
Sum of electronic and thermal Enthalpies -589.802977 Eh
Sum of electronic and thermal Free Energies -589.853417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7903 -5.7862 -0.5875 6.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4067 -80.8668 -70.6958 2.0131 -0.7051 -0.6408

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