GENERAL INFO

Title: 000272730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171029
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: -628.012808833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 2.1237 0.0034 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7049 -86.3694 -68.3791 4.5158 0.0134 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -628.012810509 Eh
Zero-point correction 0.166140 Eh
Thermal correction to Energy 0.177270 Eh
Thermal correction to Enthalpy 0.178214 Eh
Thermal correction to Gibbs Free Energy 0.126909 Eh
Sum of electronic and zero-point Energies -627.846670 Eh
Sum of electronic and thermal Energies -627.835541 Eh
Sum of electronic and thermal Enthalpies -627.834597 Eh
Sum of electronic and thermal Free Energies -627.885901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3101 -2.1205 0.0025 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7195 -86.2325 -68.3792 4.5997 -0.0113 0.0052

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