GENERAL INFO

Title: 000229431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O3
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: -732.605689118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0483 4.4763 0.8336 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1939 -96.8774 -86.6705 -1.3754 -5.1348 -9.2432

JOB |

Energies

Energy Value Units
SCF Done: -732.605718569 Eh
Zero-point correction 0.168734 Eh
Thermal correction to Energy 0.182785 Eh
Thermal correction to Enthalpy 0.183729 Eh
Thermal correction to Gibbs Free Energy 0.126877 Eh
Sum of electronic and zero-point Energies -732.436985 Eh
Sum of electronic and thermal Energies -732.422933 Eh
Sum of electronic and thermal Enthalpies -732.421989 Eh
Sum of electronic and thermal Free Energies -732.478841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8542 -5.4256 -1.3891 6.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4652 -97.0441 -77.9987 11.0022 12.8931 -2.0302

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