GENERAL INFO

Title: 000195530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118570
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: -438.196811161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3062 1.7920 -3.2319 4.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9214 -62.9969 -55.4558 -2.3973 -7.5361 -3.0368

JOB |

Energies

Energy Value Units
SCF Done: -438.196795590 Eh
Zero-point correction 0.196912 Eh
Thermal correction to Energy 0.207756 Eh
Thermal correction to Enthalpy 0.208700 Eh
Thermal correction to Gibbs Free Energy 0.160311 Eh
Sum of electronic and zero-point Energies -437.999883 Eh
Sum of electronic and thermal Energies -437.989039 Eh
Sum of electronic and thermal Enthalpies -437.988095 Eh
Sum of electronic and thermal Free Energies -438.036485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2900 -2.5364 2.7078 4.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1599 -61.4404 -57.1335 0.1267 8.3708 -3.9975

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