GENERAL INFO

Title: 000075944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -700.677042835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0906 -1.6695 0.0002 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9489 -70.5135 -79.2665 13.1570 0.0023 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -700.677038655 Eh
Zero-point correction 0.125377 Eh
Thermal correction to Energy 0.135988 Eh
Thermal correction to Enthalpy 0.136932 Eh
Thermal correction to Gibbs Free Energy 0.088273 Eh
Sum of electronic and zero-point Energies -700.551661 Eh
Sum of electronic and thermal Energies -700.541051 Eh
Sum of electronic and thermal Enthalpies -700.540107 Eh
Sum of electronic and thermal Free Energies -700.588765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0837 1.6740 0.0002 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9656 -70.4077 -79.2665 13.0346 -0.0023 0.0002

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