GENERAL INFO

Title: 000124257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90914
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: -589.957924536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 -1.2885 0.8099 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8808 -76.1975 -66.1924 13.2050 -4.8380 1.7599

JOB |

Energies

Energy Value Units
SCF Done: -589.957934758 Eh
Zero-point correction 0.160219 Eh
Thermal correction to Energy 0.171620 Eh
Thermal correction to Enthalpy 0.172565 Eh
Thermal correction to Gibbs Free Energy 0.121048 Eh
Sum of electronic and zero-point Energies -589.797716 Eh
Sum of electronic and thermal Energies -589.786314 Eh
Sum of electronic and thermal Enthalpies -589.785370 Eh
Sum of electronic and thermal Free Energies -589.836886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 1.6219 -0.4147 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4750 -73.7091 -65.9845 -15.7947 1.0919 -0.8612

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