GENERAL INFO

Title: 000292227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO5
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: -777.021985209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6295 4.3801 -1.2251 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1734 -90.7915 -83.8541 7.2340 0.9085 6.2834

JOB |

Energies

Energy Value Units
SCF Done: -777.021993476 Eh
Zero-point correction 0.150656 Eh
Thermal correction to Energy 0.163921 Eh
Thermal correction to Enthalpy 0.164865 Eh
Thermal correction to Gibbs Free Energy 0.108128 Eh
Sum of electronic and zero-point Energies -776.871337 Eh
Sum of electronic and thermal Energies -776.858073 Eh
Sum of electronic and thermal Enthalpies -776.857129 Eh
Sum of electronic and thermal Free Energies -776.913865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3877 3.6899 -0.9964 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8777 -93.0480 -80.0120 -6.1982 4.1047 -0.8605

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