GENERAL INFO

Title: 000265566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166516
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: -739.987034856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0804 0.0080 -0.2249 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6046 -92.9521 -91.2787 -0.0138 3.5565 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -739.987034638 Eh
Zero-point correction 0.151756 Eh
Thermal correction to Energy 0.164027 Eh
Thermal correction to Enthalpy 0.164971 Eh
Thermal correction to Gibbs Free Energy 0.111892 Eh
Sum of electronic and zero-point Energies -739.835279 Eh
Sum of electronic and thermal Energies -739.823007 Eh
Sum of electronic and thermal Enthalpies -739.822063 Eh
Sum of electronic and thermal Free Energies -739.875142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0807 -0.0082 -0.2220 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0651 -92.9521 -91.2534 -0.0130 -3.5098 -0.0004

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