GENERAL INFO

Title: 000178437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -629.171582314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -0.8323 -0.1328 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5972 -72.4615 -76.2710 -6.6910 -1.0963 0.6470

JOB |

Energies

Energy Value Units
SCF Done: -629.171578002 Eh
Zero-point correction 0.187183 Eh
Thermal correction to Energy 0.200444 Eh
Thermal correction to Enthalpy 0.201388 Eh
Thermal correction to Gibbs Free Energy 0.146071 Eh
Sum of electronic and zero-point Energies -628.984395 Eh
Sum of electronic and thermal Energies -628.971134 Eh
Sum of electronic and thermal Enthalpies -628.970190 Eh
Sum of electronic and thermal Free Energies -629.025507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7215 -0.8955 0.0046 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8717 -72.1117 -76.3780 -6.6633 0.0506 0.0012

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