GENERAL INFO

Title: 000086520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58516
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: -228.262317036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 -1.4043 -1.0864 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9520 -30.3095 -32.8094 -0.0827 -0.9181 1.4775

JOB |

Energies

Energy Value Units
SCF Done: -228.262318078 Eh
Zero-point correction 0.110471 Eh
Thermal correction to Energy 0.117218 Eh
Thermal correction to Enthalpy 0.118162 Eh
Thermal correction to Gibbs Free Energy 0.080807 Eh
Sum of electronic and zero-point Energies -228.151848 Eh
Sum of electronic and thermal Energies -228.145100 Eh
Sum of electronic and thermal Enthalpies -228.144156 Eh
Sum of electronic and thermal Free Energies -228.181511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 1.5813 0.7948 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9496 -29.9594 -33.4171 0.2124 0.6612 0.7701

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