GENERAL INFO

Title: 000017805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 6
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: -602.889561009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 0.4485 -0.0015 0.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5210 -64.4989 -80.6448 -0.0304 -0.0208 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -602.889560829 Eh
Zero-point correction 0.222372 Eh
Thermal correction to Energy 0.235835 Eh
Thermal correction to Enthalpy 0.236780 Eh
Thermal correction to Gibbs Free Energy 0.181549 Eh
Sum of electronic and zero-point Energies -602.667188 Eh
Sum of electronic and thermal Energies -602.653725 Eh
Sum of electronic and thermal Enthalpies -602.652781 Eh
Sum of electronic and thermal Free Energies -602.708012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 -0.4485 -0.0016 0.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5212 -64.5472 -80.6448 -0.0316 0.0179 -0.0046

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