GENERAL INFO

Title: 000244416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149259
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: -627.868781079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5486 -3.5910 1.7209 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9660 -73.7276 -78.6782 8.4408 -3.2061 -0.9885

JOB |

Energies

Energy Value Units
SCF Done: -627.868775020 Eh
Zero-point correction 0.163029 Eh
Thermal correction to Energy 0.175459 Eh
Thermal correction to Enthalpy 0.176403 Eh
Thermal correction to Gibbs Free Energy 0.123452 Eh
Sum of electronic and zero-point Energies -627.705746 Eh
Sum of electronic and thermal Energies -627.693316 Eh
Sum of electronic and thermal Enthalpies -627.692372 Eh
Sum of electronic and thermal Free Energies -627.745323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3749 -3.8267 1.5541 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8458 -74.3246 -79.0470 8.3514 -2.6743 -0.2005

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