GENERAL INFO

Title: 000069121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -812.928971590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8430 3.2634 1.8103 5.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9247 -79.7616 -86.7300 -1.5470 -4.5434 -6.3205

JOB |

Energies

Energy Value Units
SCF Done: -812.928963207 Eh
Zero-point correction 0.126494 Eh
Thermal correction to Energy 0.139546 Eh
Thermal correction to Enthalpy 0.140490 Eh
Thermal correction to Gibbs Free Energy 0.085287 Eh
Sum of electronic and zero-point Energies -812.802470 Eh
Sum of electronic and thermal Energies -812.789417 Eh
Sum of electronic and thermal Enthalpies -812.788473 Eh
Sum of electronic and thermal Free Energies -812.843676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9775 -3.2514 1.5177 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4557 -79.9196 -86.9933 -1.5759 4.7650 6.6429

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