GENERAL INFO

Title: 000081476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49933
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: -589.865460654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0369 -0.6386 0.0023 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2826 -68.9182 -70.8640 3.3954 0.0088 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -589.865458120 Eh
Zero-point correction 0.158064 Eh
Thermal correction to Energy 0.168700 Eh
Thermal correction to Enthalpy 0.169644 Eh
Thermal correction to Gibbs Free Energy 0.122356 Eh
Sum of electronic and zero-point Energies -589.707394 Eh
Sum of electronic and thermal Energies -589.696758 Eh
Sum of electronic and thermal Enthalpies -589.695814 Eh
Sum of electronic and thermal Free Energies -589.743102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0261 -0.7479 0.0023 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6509 -68.7653 -70.8640 3.5693 0.0107 0.0008

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