GENERAL INFO

Title: 000130563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -739.999386249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 2.4285 -0.9143 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2291 -93.8311 -88.4576 12.4100 -3.3553 -6.7032

JOB |

Energies

Energy Value Units
SCF Done: -739.999385881 Eh
Zero-point correction 0.152273 Eh
Thermal correction to Energy 0.164928 Eh
Thermal correction to Enthalpy 0.165872 Eh
Thermal correction to Gibbs Free Energy 0.112898 Eh
Sum of electronic and zero-point Energies -739.847113 Eh
Sum of electronic and thermal Energies -739.834458 Eh
Sum of electronic and thermal Enthalpies -739.833514 Eh
Sum of electronic and thermal Free Energies -739.886488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -2.4259 -0.9213 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2855 -93.8365 -88.3986 12.2385 3.3785 6.7276

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