GENERAL INFO

Title: 000266454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165875
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: -626.695303963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 2.5424 0.1493 2.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6177 -66.7871 -76.1209 9.1454 0.2967 0.4676

JOB |

Energies

Energy Value Units
SCF Done: -626.695302106 Eh
Zero-point correction 0.141645 Eh
Thermal correction to Energy 0.152999 Eh
Thermal correction to Enthalpy 0.153943 Eh
Thermal correction to Gibbs Free Energy 0.102975 Eh
Sum of electronic and zero-point Energies -626.553657 Eh
Sum of electronic and thermal Energies -626.542303 Eh
Sum of electronic and thermal Enthalpies -626.541359 Eh
Sum of electronic and thermal Free Energies -626.592327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 2.5459 0.0022 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5565 -66.6682 -76.1424 9.3337 -0.0126 -0.0120

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