GENERAL INFO

Title: 000078937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -228.277440266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8376 1.9839 -0.1088 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0007 -31.8974 -33.3825 0.1678 -0.6714 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -228.277434813 Eh
Zero-point correction 0.110614 Eh
Thermal correction to Energy 0.117555 Eh
Thermal correction to Enthalpy 0.118499 Eh
Thermal correction to Gibbs Free Energy 0.080860 Eh
Sum of electronic and zero-point Energies -228.166821 Eh
Sum of electronic and thermal Energies -228.159880 Eh
Sum of electronic and thermal Enthalpies -228.158936 Eh
Sum of electronic and thermal Free Energies -228.196575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 2.0300 -0.0288 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9757 -31.9657 -33.4416 0.5852 -0.0862 0.0079

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