GENERAL INFO

Title: 000153379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -718.142101662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8529 0.6013 0.0633 1.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4232 -81.4772 -97.9974 -0.1782 -2.6377 1.9936

JOB |

Energies

Energy Value Units
SCF Done: -718.142141532 Eh
Zero-point correction 0.261099 Eh
Thermal correction to Energy 0.277327 Eh
Thermal correction to Enthalpy 0.278272 Eh
Thermal correction to Gibbs Free Energy 0.216402 Eh
Sum of electronic and zero-point Energies -717.881043 Eh
Sum of electronic and thermal Energies -717.864814 Eh
Sum of electronic and thermal Enthalpies -717.863870 Eh
Sum of electronic and thermal Free Energies -717.925739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 -0.1899 -0.0672 1.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2584 -81.6643 -97.4959 0.5092 1.7592 4.0142

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