GENERAL INFO

Title: 000078825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4
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: -336.433445127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5791 -1.8615 0.0021 6.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2976 -41.2053 -40.6592 0.3658 0.0099 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -336.433439369 Eh
Zero-point correction 0.099023 Eh
Thermal correction to Energy 0.106076 Eh
Thermal correction to Enthalpy 0.107020 Eh
Thermal correction to Gibbs Free Energy 0.067348 Eh
Sum of electronic and zero-point Energies -336.334417 Eh
Sum of electronic and thermal Energies -336.327363 Eh
Sum of electronic and thermal Enthalpies -336.326419 Eh
Sum of electronic and thermal Free Energies -336.366091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3364 2.5691 -0.0031 6.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8016 -41.5554 -40.6589 -1.3086 -0.0049 0.0177

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