GENERAL INFO

Title: 000291868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.769393532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0685 0.2993 -0.0912 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4889 -81.6226 -75.6959 8.7918 -0.9697 1.2680

JOB |

Energies

Energy Value Units
SCF Done: -626.769419398 Eh
Zero-point correction 0.143225 Eh
Thermal correction to Energy 0.153760 Eh
Thermal correction to Enthalpy 0.154704 Eh
Thermal correction to Gibbs Free Energy 0.106114 Eh
Sum of electronic and zero-point Energies -626.626195 Eh
Sum of electronic and thermal Energies -626.615660 Eh
Sum of electronic and thermal Enthalpies -626.614715 Eh
Sum of electronic and thermal Free Energies -626.663305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0692 0.3097 0.0034 1.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3723 -81.8773 -75.4676 -8.8458 -0.0043 0.0067

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