GENERAL INFO

Title: 000035078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -720.667264646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2993 0.0395 -0.0042 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8285 -84.4001 -100.1052 -1.4107 0.8259 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -720.667262574 Eh
Zero-point correction 0.307206 Eh
Thermal correction to Energy 0.325875 Eh
Thermal correction to Enthalpy 0.326819 Eh
Thermal correction to Gibbs Free Energy 0.256973 Eh
Sum of electronic and zero-point Energies -720.360057 Eh
Sum of electronic and thermal Energies -720.341387 Eh
Sum of electronic and thermal Enthalpies -720.340443 Eh
Sum of electronic and thermal Free Energies -720.410290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 -0.0414 0.0034 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8377 -84.4216 -100.1008 1.4074 -0.8307 0.2103

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