GENERAL INFO

Title: 000240800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.209827536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8293 -3.9417 -0.0001 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3060 -86.6309 -90.4076 14.7394 -0.0086 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -741.209827567 Eh
Zero-point correction 0.174775 Eh
Thermal correction to Energy 0.188621 Eh
Thermal correction to Enthalpy 0.189566 Eh
Thermal correction to Gibbs Free Energy 0.132698 Eh
Sum of electronic and zero-point Energies -741.035052 Eh
Sum of electronic and thermal Energies -741.021206 Eh
Sum of electronic and thermal Enthalpies -741.020262 Eh
Sum of electronic and thermal Free Energies -741.077130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8311 3.9409 0.0012 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0488 -86.6299 -90.4076 -14.9973 0.0052 -0.0027

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