GENERAL INFO

Title: 000281154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.984740041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 2.3648 0.1411 3.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9275 -80.2589 -77.7803 8.4128 0.3543 -0.3499

JOB |

Energies

Energy Value Units
SCF Done: -627.984737034 Eh
Zero-point correction 0.164890 Eh
Thermal correction to Energy 0.177076 Eh
Thermal correction to Enthalpy 0.178021 Eh
Thermal correction to Gibbs Free Energy 0.125309 Eh
Sum of electronic and zero-point Energies -627.819847 Eh
Sum of electronic and thermal Energies -627.807661 Eh
Sum of electronic and thermal Enthalpies -627.806716 Eh
Sum of electronic and thermal Free Energies -627.859428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4017 -2.3508 -0.0059 3.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1744 -80.2637 -77.7477 8.5793 -0.0039 0.0122

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