GENERAL INFO

Title: 000266562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5NO7
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: -1078.36400992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8777 -1.7913 -0.2383 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2022 -107.0586 -121.2330 -13.7461 0.4536 -1.3537

JOB |

Energies

Energy Value Units
SCF Done: -1078.36400559 Eh
Zero-point correction 0.160208 Eh
Thermal correction to Energy 0.176438 Eh
Thermal correction to Enthalpy 0.177382 Eh
Thermal correction to Gibbs Free Energy 0.115974 Eh
Sum of electronic and zero-point Energies -1078.203798 Eh
Sum of electronic and thermal Energies -1078.187568 Eh
Sum of electronic and thermal Enthalpies -1078.186624 Eh
Sum of electronic and thermal Free Energies -1078.248032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8784 1.8059 0.0145 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6791 -107.2556 -120.8542 -13.4963 -0.4480 3.0600

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