GENERAL INFO

Title: 000000795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -225.909708099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4818 -2.1571 0.0012 4.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4703 -22.1978 -32.3005 0.1528 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -225.909708120 Eh
Zero-point correction 0.069678 Eh
Thermal correction to Energy 0.073444 Eh
Thermal correction to Enthalpy 0.074388 Eh
Thermal correction to Gibbs Free Energy 0.043366 Eh
Sum of electronic and zero-point Energies -225.840031 Eh
Sum of electronic and thermal Energies -225.836264 Eh
Sum of electronic and thermal Enthalpies -225.835320 Eh
Sum of electronic and thermal Free Energies -225.866342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5940 3.7730 0.0012 4.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4136 -29.7362 -32.3006 0.7748 0.0001 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License