GENERAL INFO

Title: 000222081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N5O3
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: -733.843209300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 2.2252 -2.4111 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2667 -96.8135 -75.6077 -0.6342 -15.4569 7.7739

JOB |

Energies

Energy Value Units
SCF Done: -733.843208942 Eh
Zero-point correction 0.194293 Eh
Thermal correction to Energy 0.208786 Eh
Thermal correction to Enthalpy 0.209730 Eh
Thermal correction to Gibbs Free Energy 0.152758 Eh
Sum of electronic and zero-point Energies -733.648916 Eh
Sum of electronic and thermal Energies -733.634423 Eh
Sum of electronic and thermal Enthalpies -733.633479 Eh
Sum of electronic and thermal Free Energies -733.690451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1833 -2.2119 2.8070 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8271 -93.3070 -77.9734 -1.8071 17.5349 5.7253

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