GENERAL INFO

Title: 000011889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109403
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: -589.841714503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 6.7453 -0.4798 6.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5633 -76.6402 -70.8827 2.7039 -0.8456 -0.3917

JOB |

Energies

Energy Value Units
SCF Done: -589.841737187 Eh
Zero-point correction 0.159046 Eh
Thermal correction to Energy 0.169316 Eh
Thermal correction to Enthalpy 0.170260 Eh
Thermal correction to Gibbs Free Energy 0.122879 Eh
Sum of electronic and zero-point Energies -589.682692 Eh
Sum of electronic and thermal Energies -589.672421 Eh
Sum of electronic and thermal Enthalpies -589.671477 Eh
Sum of electronic and thermal Free Energies -589.718859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3210 6.3523 0.0029 6.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8890 -74.9067 -70.9997 3.3403 -0.1000 -0.0084

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