GENERAL INFO

Title: 000003045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -625.797407760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2139 -5.1851 0.9044 6.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5871 -64.3491 -72.3677 5.8148 2.2721 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -625.797407336 Eh
Zero-point correction 0.134688 Eh
Thermal correction to Energy 0.145995 Eh
Thermal correction to Enthalpy 0.146939 Eh
Thermal correction to Gibbs Free Energy 0.097525 Eh
Sum of electronic and zero-point Energies -625.662719 Eh
Sum of electronic and thermal Energies -625.651413 Eh
Sum of electronic and thermal Enthalpies -625.650469 Eh
Sum of electronic and thermal Free Energies -625.699883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0674 -5.3150 -0.8172 6.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5450 -64.8449 -72.2715 -5.7239 2.2686 -0.3665

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