GENERAL INFO

Title: 000043960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 6 O 12
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: -1462.50206351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0007 -1.8477 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7182 -155.5682 -142.7710 -8.7164 -0.0038 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1462.50206103 Eh
Zero-point correction 0.192190 Eh
Thermal correction to Energy 0.216838 Eh
Thermal correction to Enthalpy 0.217782 Eh
Thermal correction to Gibbs Free Energy 0.130558 Eh
Sum of electronic and zero-point Energies -1462.309871 Eh
Sum of electronic and thermal Energies -1462.285223 Eh
Sum of electronic and thermal Enthalpies -1462.284279 Eh
Sum of electronic and thermal Free Energies -1462.371503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0002 1.8478 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5911 -156.6939 -142.8621 9.6969 -0.0005 -0.0047

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