GENERAL INFO

Title: 000278272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.781168815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0781 0.7195 -0.4100 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1672 -82.2334 -86.6349 6.3269 -0.9452 7.8939

JOB |

Energies

Energy Value Units
SCF Done: -664.781182772 Eh
Zero-point correction 0.146858 Eh
Thermal correction to Energy 0.159216 Eh
Thermal correction to Enthalpy 0.160160 Eh
Thermal correction to Gibbs Free Energy 0.105616 Eh
Sum of electronic and zero-point Energies -664.634325 Eh
Sum of electronic and thermal Energies -664.621967 Eh
Sum of electronic and thermal Enthalpies -664.621023 Eh
Sum of electronic and thermal Free Energies -664.675566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9510 -1.3060 -0.0184 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3906 -91.9257 -78.5768 -5.5143 -2.9325 5.4392

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