GENERAL INFO

Title: 000149768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.873205851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9336 3.2201 -0.2873 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4829 -56.0598 -65.4337 2.3412 0.1457 1.0358

JOB |

Energies

Energy Value Units
SCF Done: -551.873228034 Eh
Zero-point correction 0.153739 Eh
Thermal correction to Energy 0.164959 Eh
Thermal correction to Enthalpy 0.165903 Eh
Thermal correction to Gibbs Free Energy 0.116933 Eh
Sum of electronic and zero-point Energies -551.719489 Eh
Sum of electronic and thermal Energies -551.708269 Eh
Sum of electronic and thermal Enthalpies -551.707325 Eh
Sum of electronic and thermal Free Energies -551.756295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 -3.1440 0.5039 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2271 -56.3964 -65.5565 -2.9635 -0.0697 0.4961

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