GENERAL INFO

Title: 000157712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 6
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: -850.930908560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2223 -7.4711 0.5431 7.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9189 -95.3848 -91.8512 -11.7230 0.4155 -0.3342

JOB |

Energies

Energy Value Units
SCF Done: -850.930910224 Eh
Zero-point correction 0.130822 Eh
Thermal correction to Energy 0.144563 Eh
Thermal correction to Enthalpy 0.145507 Eh
Thermal correction to Gibbs Free Energy 0.089419 Eh
Sum of electronic and zero-point Energies -850.800088 Eh
Sum of electronic and thermal Energies -850.786347 Eh
Sum of electronic and thermal Enthalpies -850.785403 Eh
Sum of electronic and thermal Free Energies -850.841491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 7.4788 0.5708 7.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8122 -95.0327 -91.8537 -11.8638 -0.3878 0.2327

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