GENERAL INFO

Title: 000035231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26527
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: -508.369902789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1806 1.6179 0.0945 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8668 -58.8531 -67.5112 -3.7546 -0.1191 -0.1360

JOB |

Energies

Energy Value Units
SCF Done: -508.369895243 Eh
Zero-point correction 0.179321 Eh
Thermal correction to Energy 0.189198 Eh
Thermal correction to Enthalpy 0.190142 Eh
Thermal correction to Gibbs Free Energy 0.144180 Eh
Sum of electronic and zero-point Energies -508.190575 Eh
Sum of electronic and thermal Energies -508.180697 Eh
Sum of electronic and thermal Enthalpies -508.179753 Eh
Sum of electronic and thermal Free Energies -508.225715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 -1.6068 0.0913 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1486 -58.7678 -67.5098 -3.9466 0.1258 0.1402

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