GENERAL INFO

Title: 000075179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -400.083632908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8876 -3.1350 -1.0608 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7393 -66.3544 -54.6130 -4.4262 0.1356 -0.4142

JOB |

Energies

Energy Value Units
SCF Done: -400.083647333 Eh
Zero-point correction 0.187238 Eh
Thermal correction to Energy 0.198639 Eh
Thermal correction to Enthalpy 0.199583 Eh
Thermal correction to Gibbs Free Energy 0.150920 Eh
Sum of electronic and zero-point Energies -399.896410 Eh
Sum of electronic and thermal Energies -399.885008 Eh
Sum of electronic and thermal Enthalpies -399.884064 Eh
Sum of electronic and thermal Free Energies -399.932727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 -3.1717 -1.0682 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3801 -67.4664 -54.7133 -3.8050 0.0796 -0.7002

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