GENERAL INFO

Title: 000286299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178614
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: -664.825172565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9365 -3.2874 -0.4437 6.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1194 -81.4609 -74.6356 -11.8407 -14.6554 1.6963

JOB |

Energies

Energy Value Units
SCF Done: -664.825165711 Eh
Zero-point correction 0.147777 Eh
Thermal correction to Energy 0.159146 Eh
Thermal correction to Enthalpy 0.160090 Eh
Thermal correction to Gibbs Free Energy 0.109634 Eh
Sum of electronic and zero-point Energies -664.677389 Eh
Sum of electronic and thermal Energies -664.666020 Eh
Sum of electronic and thermal Enthalpies -664.665075 Eh
Sum of electronic and thermal Free Energies -664.715532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9030 2.5485 2.2143 6.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4874 -76.4047 -80.9062 -19.0397 -0.5705 -2.9122

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