GENERAL INFO

Title: 000056370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 1 O 5
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: -929.251738455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2350 -0.0752 0.0014 5.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9782 -98.5379 -108.8784 -13.5301 -0.0148 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -929.251737929 Eh
Zero-point correction 0.175608 Eh
Thermal correction to Energy 0.190166 Eh
Thermal correction to Enthalpy 0.191111 Eh
Thermal correction to Gibbs Free Energy 0.132996 Eh
Sum of electronic and zero-point Energies -929.076130 Eh
Sum of electronic and thermal Energies -929.061572 Eh
Sum of electronic and thermal Enthalpies -929.060627 Eh
Sum of electronic and thermal Free Energies -929.118742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2352 -0.0560 0.0014 5.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8438 -98.6415 -108.8784 -13.5097 -0.0146 0.0068

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