GENERAL INFO

Title: 000008014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 2
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: -229.480455107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 1.4470 0.9718 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3328 -32.0764 -31.1280 3.6667 -1.3250 -2.0702

JOB |

Energies

Energy Value Units
SCF Done: -229.480428201 Eh
Zero-point correction 0.135049 Eh
Thermal correction to Energy 0.142240 Eh
Thermal correction to Enthalpy 0.143184 Eh
Thermal correction to Gibbs Free Energy 0.104605 Eh
Sum of electronic and zero-point Energies -229.345379 Eh
Sum of electronic and thermal Energies -229.338188 Eh
Sum of electronic and thermal Enthalpies -229.337244 Eh
Sum of electronic and thermal Free Energies -229.375823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9428 -1.3594 1.0996 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2811 -31.9195 -31.6159 3.9389 0.9607 2.1923

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