GENERAL INFO

Title: 000033403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21850
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: -547.609869611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3945 -0.0007 0.4395 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3686 -58.1348 -73.9617 0.0018 0.5167 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -547.609870943 Eh
Zero-point correction 0.207158 Eh
Thermal correction to Energy 0.220539 Eh
Thermal correction to Enthalpy 0.221483 Eh
Thermal correction to Gibbs Free Energy 0.165605 Eh
Sum of electronic and zero-point Energies -547.402713 Eh
Sum of electronic and thermal Energies -547.389332 Eh
Sum of electronic and thermal Enthalpies -547.388388 Eh
Sum of electronic and thermal Free Energies -547.444266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3933 0.0007 0.4461 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5559 -58.1348 -73.9771 0.0020 -0.4738 -0.0045

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