GENERAL INFO

Title: 000021498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14279
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: -508.376002904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 -0.4603 -0.0002 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0171 -53.0757 -68.5072 1.2323 0.0013 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -508.376012136 Eh
Zero-point correction 0.180129 Eh
Thermal correction to Energy 0.191312 Eh
Thermal correction to Enthalpy 0.192256 Eh
Thermal correction to Gibbs Free Energy 0.143073 Eh
Sum of electronic and zero-point Energies -508.195883 Eh
Sum of electronic and thermal Energies -508.184700 Eh
Sum of electronic and thermal Enthalpies -508.183756 Eh
Sum of electronic and thermal Free Energies -508.232939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8244 0.4807 0.0002 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7700 -53.1124 -68.5073 -1.2640 -0.0025 0.0036

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