GENERAL INFO

Title: 000014135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -923.420050861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9900 -5.6304 0.0112 8.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9438 -109.3472 -94.9612 15.3483 -0.0025 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -923.420039077 Eh
Zero-point correction 0.159366 Eh
Thermal correction to Energy 0.174383 Eh
Thermal correction to Enthalpy 0.175327 Eh
Thermal correction to Gibbs Free Energy 0.115252 Eh
Sum of electronic and zero-point Energies -923.260673 Eh
Sum of electronic and thermal Energies -923.245656 Eh
Sum of electronic and thermal Enthalpies -923.244712 Eh
Sum of electronic and thermal Free Energies -923.304787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0901 -5.5037 0.0096 8.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4092 -109.8416 -94.9614 14.9555 0.0454 -0.0160

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