GENERAL INFO

Title: 000285135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N5
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: -547.538179563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2528 -5.7473 -0.0140 7.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7416 -67.8283 -71.8284 -12.4510 -0.0345 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -547.538201759 Eh
Zero-point correction 0.208759 Eh
Thermal correction to Energy 0.219950 Eh
Thermal correction to Enthalpy 0.220895 Eh
Thermal correction to Gibbs Free Energy 0.170842 Eh
Sum of electronic and zero-point Energies -547.329442 Eh
Sum of electronic and thermal Energies -547.318251 Eh
Sum of electronic and thermal Enthalpies -547.317307 Eh
Sum of electronic and thermal Free Energies -547.367360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9995 5.9688 -0.0007 7.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8420 -69.6826 -71.8284 -14.1684 0.0048 0.0038

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