GENERAL INFO

Title: 000186839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5
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: -508.362611920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1191 2.3332 -0.3803 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3516 -59.9199 -67.7155 -6.8816 0.5705 -1.4934

JOB |

Energies

Energy Value Units
SCF Done: -508.362608393 Eh
Zero-point correction 0.180204 Eh
Thermal correction to Energy 0.191205 Eh
Thermal correction to Enthalpy 0.192149 Eh
Thermal correction to Gibbs Free Energy 0.143371 Eh
Sum of electronic and zero-point Energies -508.182405 Eh
Sum of electronic and thermal Energies -508.171404 Eh
Sum of electronic and thermal Enthalpies -508.170459 Eh
Sum of electronic and thermal Free Energies -508.219237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0720 2.3701 -0.4108 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6115 -60.4847 -67.7303 -7.3268 0.5090 -1.3546

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