GENERAL INFO

Title: 000271543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171968
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: -816.263288464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2791 3.1400 1.7242 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2048 -94.3861 -98.6477 -6.4385 -0.6002 5.4087

JOB |

Energies

Energy Value Units
SCF Done: -816.263326491 Eh
Zero-point correction 0.176838 Eh
Thermal correction to Energy 0.191186 Eh
Thermal correction to Enthalpy 0.192130 Eh
Thermal correction to Gibbs Free Energy 0.133536 Eh
Sum of electronic and zero-point Energies -816.086488 Eh
Sum of electronic and thermal Energies -816.072141 Eh
Sum of electronic and thermal Enthalpies -816.071197 Eh
Sum of electronic and thermal Free Energies -816.129791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5976 -3.0393 -1.1861 4.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5038 -93.8450 -100.3005 4.0822 0.6587 4.5289

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