GENERAL INFO

Title: 000137105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -266.351472570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7629 -0.6379 0.0503 3.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8414 -30.2489 -37.6620 -1.4021 0.0798 0.8749

JOB |

Energies

Energy Value Units
SCF Done: -266.351488252 Eh
Zero-point correction 0.120877 Eh
Thermal correction to Energy 0.126436 Eh
Thermal correction to Enthalpy 0.127380 Eh
Thermal correction to Gibbs Free Energy 0.092139 Eh
Sum of electronic and zero-point Energies -266.230611 Eh
Sum of electronic and thermal Energies -266.225052 Eh
Sum of electronic and thermal Enthalpies -266.224108 Eh
Sum of electronic and thermal Free Energies -266.259350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4811 2.8994 0.0810 3.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8944 -39.6851 -37.6801 -4.2481 -0.6657 0.4342

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