GENERAL INFO

Title: 000243508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O6
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: -903.806414018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 -7.7256 0.2300 7.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6364 -95.8968 -92.7030 -0.4825 -7.2071 -0.1433

JOB |

Energies

Energy Value Units
SCF Done: -903.806395340 Eh
Zero-point correction 0.183602 Eh
Thermal correction to Energy 0.200584 Eh
Thermal correction to Enthalpy 0.201528 Eh
Thermal correction to Gibbs Free Energy 0.135431 Eh
Sum of electronic and zero-point Energies -903.622793 Eh
Sum of electronic and thermal Energies -903.605812 Eh
Sum of electronic and thermal Enthalpies -903.604867 Eh
Sum of electronic and thermal Free Energies -903.670965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 7.7316 -0.0121 7.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3390 -95.5516 -93.0242 0.0317 7.3422 -0.0049

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