GENERAL INFO

Title: 000285257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178115
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: -628.011210594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1907 0.4442 0.9944 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9755 -63.3650 -75.6937 -2.5669 4.9700 0.3030

JOB |

Energies

Energy Value Units
SCF Done: -628.011170502 Eh
Zero-point correction 0.165493 Eh
Thermal correction to Energy 0.177513 Eh
Thermal correction to Enthalpy 0.178458 Eh
Thermal correction to Gibbs Free Energy 0.126358 Eh
Sum of electronic and zero-point Energies -627.845677 Eh
Sum of electronic and thermal Energies -627.833657 Eh
Sum of electronic and thermal Enthalpies -627.832713 Eh
Sum of electronic and thermal Free Energies -627.884812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9126 1.5108 1.3101 5.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0970 -63.4117 -76.1192 2.1578 5.3599 -2.2690

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