GENERAL INFO

Title: 000133509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -741.140510014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0831 -2.5801 -0.0974 3.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9433 -97.4600 -87.2009 0.3958 1.4550 0.1353

JOB |

Energies

Energy Value Units
SCF Done: -741.140508925 Eh
Zero-point correction 0.173568 Eh
Thermal correction to Energy 0.187354 Eh
Thermal correction to Enthalpy 0.188298 Eh
Thermal correction to Gibbs Free Energy 0.130749 Eh
Sum of electronic and zero-point Energies -740.966941 Eh
Sum of electronic and thermal Energies -740.953155 Eh
Sum of electronic and thermal Enthalpies -740.952210 Eh
Sum of electronic and thermal Free Energies -741.009760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1426 -2.5322 -0.0577 3.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5238 -97.5720 -87.2482 -1.3161 0.2718 -0.0551

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