GENERAL INFO

Title: 000147369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -869.383840435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 -0.4394 0.0067 0.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1593 -119.2756 -89.0467 15.8321 0.0156 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -869.383834058 Eh
Zero-point correction 0.163247 Eh
Thermal correction to Energy 0.179271 Eh
Thermal correction to Enthalpy 0.180215 Eh
Thermal correction to Gibbs Free Energy 0.117373 Eh
Sum of electronic and zero-point Energies -869.220587 Eh
Sum of electronic and thermal Energies -869.204563 Eh
Sum of electronic and thermal Enthalpies -869.203619 Eh
Sum of electronic and thermal Free Energies -869.266461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0773 0.4366 0.0066 0.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9666 -120.4169 -89.0465 13.4521 -0.0240 -0.0243

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