GENERAL INFO

Title: 000008111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -324.007383614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2682 0.7172 1.6650 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2544 -45.4350 -42.6393 8.7201 -3.7218 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -324.007386559 Eh
Zero-point correction 0.180022 Eh
Thermal correction to Energy 0.189886 Eh
Thermal correction to Enthalpy 0.190830 Eh
Thermal correction to Gibbs Free Energy 0.145148 Eh
Sum of electronic and zero-point Energies -323.827364 Eh
Sum of electronic and thermal Energies -323.817501 Eh
Sum of electronic and thermal Enthalpies -323.816556 Eh
Sum of electronic and thermal Free Energies -323.862239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2822 -0.7449 -1.6420 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8727 -45.7925 -42.9250 -8.7684 3.6969 0.1702

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