GENERAL INFO

Title: 000234355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4
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: -625.867228346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8501 -0.5990 -0.2841 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2245 -66.3369 -72.8643 12.7707 2.1056 1.2639

JOB |

Energies

Energy Value Units
SCF Done: -625.867230855 Eh
Zero-point correction 0.136376 Eh
Thermal correction to Energy 0.147218 Eh
Thermal correction to Enthalpy 0.148162 Eh
Thermal correction to Gibbs Free Energy 0.100226 Eh
Sum of electronic and zero-point Energies -625.730855 Eh
Sum of electronic and thermal Energies -625.720013 Eh
Sum of electronic and thermal Enthalpies -625.719069 Eh
Sum of electronic and thermal Free Energies -625.767005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8631 0.5601 0.0108 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5780 -66.5565 -73.0718 -12.4003 0.0159 0.0149

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