GENERAL INFO

Title: 000232808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135866
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: -903.925216864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0023 0.0000 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3971 -91.8665 -108.5792 0.0176 -8.9022 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -903.925218733 Eh
Zero-point correction 0.186431 Eh
Thermal correction to Energy 0.204368 Eh
Thermal correction to Enthalpy 0.205312 Eh
Thermal correction to Gibbs Free Energy 0.137702 Eh
Sum of electronic and zero-point Energies -903.738788 Eh
Sum of electronic and thermal Energies -903.720851 Eh
Sum of electronic and thermal Enthalpies -903.719906 Eh
Sum of electronic and thermal Free Energies -903.787517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2626 -107.7144 -91.8646 11.5004 -0.0019 0.0001

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