GENERAL INFO

Title: 000287308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5
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: -778.187044494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6674 0.1290 1.7051 4.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3059 -83.0572 -86.9441 -15.8607 -2.1362 1.7280

JOB |

Energies

Energy Value Units
SCF Done: -778.187031863 Eh
Zero-point correction 0.171495 Eh
Thermal correction to Energy 0.186304 Eh
Thermal correction to Enthalpy 0.187248 Eh
Thermal correction to Gibbs Free Energy 0.128275 Eh
Sum of electronic and zero-point Energies -778.015537 Eh
Sum of electronic and thermal Energies -778.000728 Eh
Sum of electronic and thermal Enthalpies -777.999784 Eh
Sum of electronic and thermal Free Energies -778.058757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6415 0.2522 1.7611 4.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1722 -83.0215 -87.3833 -15.9558 -1.5172 1.2575

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