GENERAL INFO

Title: 000243436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147691
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: -816.417583286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2333 -1.7080 0.0454 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0292 -89.6123 -92.6123 -14.8486 0.4239 -0.1502

JOB |

Energies

Energy Value Units
SCF Done: -816.417584035 Eh
Zero-point correction 0.179631 Eh
Thermal correction to Energy 0.193634 Eh
Thermal correction to Enthalpy 0.194579 Eh
Thermal correction to Gibbs Free Energy 0.138013 Eh
Sum of electronic and zero-point Energies -816.237953 Eh
Sum of electronic and thermal Energies -816.223950 Eh
Sum of electronic and thermal Enthalpies -816.223005 Eh
Sum of electronic and thermal Free Energies -816.279571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2601 1.6888 -0.0004 2.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6613 -90.1049 -92.6182 -14.7279 -0.0022 -0.0042

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