GENERAL INFO

Title: 000010365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 4
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: -624.656500860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2258 2.2527 0.0000 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9383 -75.5953 -68.0725 -5.6503 -0.0014 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -624.656500747 Eh
Zero-point correction 0.113607 Eh
Thermal correction to Energy 0.123795 Eh
Thermal correction to Enthalpy 0.124739 Eh
Thermal correction to Gibbs Free Energy 0.076633 Eh
Sum of electronic and zero-point Energies -624.542894 Eh
Sum of electronic and thermal Energies -624.532706 Eh
Sum of electronic and thermal Enthalpies -624.531762 Eh
Sum of electronic and thermal Free Energies -624.579867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2411 2.2375 0.0000 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8964 -75.5834 -68.0725 5.5155 -0.0014 -0.0016

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