GENERAL INFO

Title: 000141416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 6 O 9
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: -1238.30898163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 0.7441 0.9690 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3180 -139.2711 -121.3529 8.5024 2.5772 -1.2455

JOB |

Energies

Energy Value Units
SCF Done: -1238.30895809 Eh
Zero-point correction 0.201514 Eh
Thermal correction to Energy 0.223436 Eh
Thermal correction to Enthalpy 0.224380 Eh
Thermal correction to Gibbs Free Energy 0.147946 Eh
Sum of electronic and zero-point Energies -1238.107444 Eh
Sum of electronic and thermal Energies -1238.085522 Eh
Sum of electronic and thermal Enthalpies -1238.084578 Eh
Sum of electronic and thermal Free Energies -1238.161012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7291 0.6701 1.1008 3.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2770 -139.4609 -121.1303 8.8222 1.6771 -1.2386

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