GENERAL INFO

Title: 000097687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -701.842982552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2706 -0.0097 -1.9064 6.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4212 -74.9335 -83.9487 0.0007 -0.4598 -0.0254

JOB |

Energies

Energy Value Units
SCF Done: -701.842977963 Eh
Zero-point correction 0.144868 Eh
Thermal correction to Energy 0.156513 Eh
Thermal correction to Enthalpy 0.157457 Eh
Thermal correction to Gibbs Free Energy 0.105760 Eh
Sum of electronic and zero-point Energies -701.698110 Eh
Sum of electronic and thermal Energies -701.686465 Eh
Sum of electronic and thermal Enthalpies -701.685521 Eh
Sum of electronic and thermal Free Energies -701.737217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2339 0.0134 -2.0238 6.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4605 -74.9338 -83.8489 -0.0003 0.5558 0.0359

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