GENERAL INFO

Title: 000251019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4
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: -739.857023228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2070 1.5625 0.0008 4.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3723 -83.9061 -85.2068 -12.0740 0.0485 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -739.857023269 Eh
Zero-point correction 0.150337 Eh
Thermal correction to Energy 0.164374 Eh
Thermal correction to Enthalpy 0.165319 Eh
Thermal correction to Gibbs Free Energy 0.105922 Eh
Sum of electronic and zero-point Energies -739.706686 Eh
Sum of electronic and thermal Energies -739.692649 Eh
Sum of electronic and thermal Enthalpies -739.691705 Eh
Sum of electronic and thermal Free Energies -739.751101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2242 -1.5155 -0.0003 4.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6483 -84.2563 -85.2066 -12.0582 -0.0004 -0.0016

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