GENERAL INFO

Title: 000006567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3542
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: -229.491971738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1927 0.0288 -0.1897 0.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7091 -38.4045 -29.5615 -3.4691 1.0358 1.2217

JOB |

Energies

Energy Value Units
SCF Done: -229.491983646 Eh
Zero-point correction 0.134984 Eh
Thermal correction to Energy 0.142179 Eh
Thermal correction to Enthalpy 0.143123 Eh
Thermal correction to Gibbs Free Energy 0.105008 Eh
Sum of electronic and zero-point Energies -229.357000 Eh
Sum of electronic and thermal Energies -229.349805 Eh
Sum of electronic and thermal Enthalpies -229.348861 Eh
Sum of electronic and thermal Free Energies -229.386975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1812 0.0336 0.2000 0.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4990 -38.5334 -29.6401 3.2250 0.8113 -1.3420

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