GENERAL INFO

Title: 000124777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90589
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: -228.238978526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8595 -0.0058 -0.0016 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8087 -30.0206 -33.0142 -0.0040 0.0124 -4.1469

JOB |

Energies

Energy Value Units
SCF Done: -228.238976607 Eh
Zero-point correction 0.111340 Eh
Thermal correction to Energy 0.117227 Eh
Thermal correction to Enthalpy 0.118171 Eh
Thermal correction to Gibbs Free Energy 0.082970 Eh
Sum of electronic and zero-point Energies -228.127636 Eh
Sum of electronic and thermal Energies -228.121750 Eh
Sum of electronic and thermal Enthalpies -228.120806 Eh
Sum of electronic and thermal Free Energies -228.156006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8595 0.0023 -0.0003 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0475 -29.7345 -33.3003 -0.0071 -0.0050 4.0322

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