GENERAL INFO

Title: 000006261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 5 O 3
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: -577.802613337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 1.0158 0.1783 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5328 -52.2536 -55.8304 6.0476 1.2147 0.2321

JOB |

Energies

Energy Value Units
SCF Done: -577.802601827 Eh
Zero-point correction 0.098600 Eh
Thermal correction to Energy 0.108682 Eh
Thermal correction to Enthalpy 0.109626 Eh
Thermal correction to Gibbs Free Energy 0.062053 Eh
Sum of electronic and zero-point Energies -577.704002 Eh
Sum of electronic and thermal Energies -577.693920 Eh
Sum of electronic and thermal Enthalpies -577.692976 Eh
Sum of electronic and thermal Free Energies -577.740548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2029 -0.9798 -0.0022 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7024 -52.0460 -55.8260 5.6746 -0.0015 -0.0062

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