GENERAL INFO

Title: 000182527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -547.577057946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2042 -4.4352 -1.0011 7.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1643 -62.9719 -76.5492 -14.2322 1.1165 1.9834

JOB |

Energies

Energy Value Units
SCF Done: -547.577059033 Eh
Zero-point correction 0.208198 Eh
Thermal correction to Energy 0.220908 Eh
Thermal correction to Enthalpy 0.221852 Eh
Thermal correction to Gibbs Free Energy 0.166750 Eh
Sum of electronic and zero-point Energies -547.368861 Eh
Sum of electronic and thermal Energies -547.356151 Eh
Sum of electronic and thermal Enthalpies -547.355207 Eh
Sum of electronic and thermal Free Energies -547.410309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2642 -4.2133 -1.4741 7.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0520 -62.6908 -76.2391 -15.0891 0.0194 2.5323

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