GENERAL INFO

Title: 000069486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3
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: -401.336660319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2316 0.0505 -0.1915 1.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1120 -60.3526 -55.5974 -0.2457 -3.4316 0.1283

JOB |

Energies

Energy Value Units
SCF Done: -401.336691306 Eh
Zero-point correction 0.214845 Eh
Thermal correction to Energy 0.224800 Eh
Thermal correction to Enthalpy 0.225744 Eh
Thermal correction to Gibbs Free Energy 0.180933 Eh
Sum of electronic and zero-point Energies -401.121846 Eh
Sum of electronic and thermal Energies -401.111892 Eh
Sum of electronic and thermal Enthalpies -401.110947 Eh
Sum of electronic and thermal Free Energies -401.155759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2001 0.2661 -0.2102 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3179 -60.0692 -55.7097 -1.3296 -3.3554 0.7317

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