GENERAL INFO

Title: 000052789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33715
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: -229.465703809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5364 -1.3666 -0.9976 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6317 -32.2569 -32.8898 -2.0503 -0.4839 1.4280

JOB |

Energies

Energy Value Units
SCF Done: -229.465691353 Eh
Zero-point correction 0.134245 Eh
Thermal correction to Energy 0.141312 Eh
Thermal correction to Enthalpy 0.142256 Eh
Thermal correction to Gibbs Free Energy 0.104549 Eh
Sum of electronic and zero-point Energies -229.331446 Eh
Sum of electronic and thermal Energies -229.324380 Eh
Sum of electronic and thermal Enthalpies -229.323435 Eh
Sum of electronic and thermal Free Energies -229.361143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6873 -1.3841 0.8727 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3352 -32.4147 -33.2019 1.8690 -0.1206 -1.1389

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