GENERAL INFO

Title: 000199059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -832.351330892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6201 0.2173 0.3050 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5924 -113.2525 -108.2123 1.2578 0.4773 5.4341

JOB |

Energies

Energy Value Units
SCF Done: -832.351287746 Eh
Zero-point correction 0.276662 Eh
Thermal correction to Energy 0.294808 Eh
Thermal correction to Enthalpy 0.295752 Eh
Thermal correction to Gibbs Free Energy 0.228944 Eh
Sum of electronic and zero-point Energies -832.074625 Eh
Sum of electronic and thermal Energies -832.056480 Eh
Sum of electronic and thermal Enthalpies -832.055536 Eh
Sum of electronic and thermal Free Energies -832.122344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6186 0.3824 -0.0025 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8473 -104.8304 -116.7294 1.0192 0.0029 -0.2483

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