GENERAL INFO

Title: 000018276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 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: -1031.79776248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2261 0.6929 -3.3503 5.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6542 -112.4572 -99.8728 8.2618 -12.9168 -0.5849

JOB |

Energies

Energy Value Units
SCF Done: -1031.79771016 Eh
Zero-point correction 0.149467 Eh
Thermal correction to Energy 0.165529 Eh
Thermal correction to Enthalpy 0.166474 Eh
Thermal correction to Gibbs Free Energy 0.105053 Eh
Sum of electronic and zero-point Energies -1031.648244 Eh
Sum of electronic and thermal Energies -1031.632181 Eh
Sum of electronic and thermal Enthalpies -1031.631237 Eh
Sum of electronic and thermal Free Energies -1031.692657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5294 2.5129 1.6541 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2704 -107.8767 -107.9984 -15.9763 -2.4686 5.4545

Report data Creative Commons License
This HTML file Creative Commons License