GENERAL INFO

Title: 000010798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6371
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: -266.354687762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 -3.3475 0.2088 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2944 -38.0565 -37.3121 -1.8886 0.1017 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -266.354688225 Eh
Zero-point correction 0.118673 Eh
Thermal correction to Energy 0.124421 Eh
Thermal correction to Enthalpy 0.125366 Eh
Thermal correction to Gibbs Free Energy 0.089472 Eh
Sum of electronic and zero-point Energies -266.236015 Eh
Sum of electronic and thermal Energies -266.230267 Eh
Sum of electronic and thermal Enthalpies -266.229323 Eh
Sum of electronic and thermal Free Energies -266.265217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2778 3.3624 0.0303 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1977 -38.4675 -37.3175 -1.7143 -0.0067 0.0928

Report data Creative Commons License
This HTML file Creative Commons License