GENERAL INFO

Title: 000279851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5
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: -816.250529094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4672 0.5919 -0.9142 1.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1348 -112.5567 -95.9684 13.0994 -5.4510 1.3227

JOB |

Energies

Energy Value Units
SCF Done: -816.250544711 Eh
Zero-point correction 0.176264 Eh
Thermal correction to Energy 0.191556 Eh
Thermal correction to Enthalpy 0.192500 Eh
Thermal correction to Gibbs Free Energy 0.132002 Eh
Sum of electronic and zero-point Energies -816.074281 Eh
Sum of electronic and thermal Energies -816.058989 Eh
Sum of electronic and thermal Enthalpies -816.058045 Eh
Sum of electronic and thermal Free Energies -816.118542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 -0.5525 -0.8523 1.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3972 -105.4725 -95.6172 20.3679 4.3594 1.2789

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