GENERAL INFO

Title: 000054460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 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: -903.789112641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -2.6476 -0.0061 2.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7268 -89.0062 -106.3517 0.0296 5.6066 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -903.789113604 Eh
Zero-point correction 0.181638 Eh
Thermal correction to Energy 0.199496 Eh
Thermal correction to Enthalpy 0.200440 Eh
Thermal correction to Gibbs Free Energy 0.130365 Eh
Sum of electronic and zero-point Energies -903.607475 Eh
Sum of electronic and thermal Energies -903.589618 Eh
Sum of electronic and thermal Enthalpies -903.588673 Eh
Sum of electronic and thermal Free Energies -903.658748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 2.6476 -0.0156 2.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2529 -89.3169 -105.8244 0.0032 -6.7613 -0.0668

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