GENERAL INFO

Title: 000298461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -740.137364233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5357 1.3929 -0.0001 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5138 -80.6047 -78.4661 -15.0272 0.0019 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -740.137359749 Eh
Zero-point correction 0.165224 Eh
Thermal correction to Energy 0.178713 Eh
Thermal correction to Enthalpy 0.179657 Eh
Thermal correction to Gibbs Free Energy 0.123103 Eh
Sum of electronic and zero-point Energies -739.972136 Eh
Sum of electronic and thermal Energies -739.958647 Eh
Sum of electronic and thermal Enthalpies -739.957702 Eh
Sum of electronic and thermal Free Energies -740.014257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4949 1.5469 -0.0001 5.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5694 -81.3800 -78.4660 -15.3345 -0.0003 -0.0004

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