GENERAL INFO

Title: 000030507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -438.195695631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8935 2.5995 1.5336 4.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5744 -56.2795 -60.7970 2.7858 8.7795 4.0234

JOB |

Energies

Energy Value Units
SCF Done: -438.195684708 Eh
Zero-point correction 0.196313 Eh
Thermal correction to Energy 0.207552 Eh
Thermal correction to Enthalpy 0.208496 Eh
Thermal correction to Gibbs Free Energy 0.158940 Eh
Sum of electronic and zero-point Energies -437.999372 Eh
Sum of electronic and thermal Energies -437.988132 Eh
Sum of electronic and thermal Enthalpies -437.987188 Eh
Sum of electronic and thermal Free Energies -438.036744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8892 -3.0223 -0.1146 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0301 -54.1962 -62.8734 7.5516 -5.9486 -0.0808

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