GENERAL INFO

Title: 000010443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 N 3
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: -240.681492108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7457 0.4942 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2688 -23.4393 -28.0539 0.0005 0.0000 -0.6802

JOB |

Energies

Energy Value Units
SCF Done: -240.681493722 Eh
Zero-point correction 0.032002 Eh
Thermal correction to Energy 0.036784 Eh
Thermal correction to Enthalpy 0.037728 Eh
Thermal correction to Gibbs Free Energy 0.004541 Eh
Sum of electronic and zero-point Energies -240.649492 Eh
Sum of electronic and thermal Energies -240.644710 Eh
Sum of electronic and thermal Enthalpies -240.643765 Eh
Sum of electronic and thermal Free Energies -240.676952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7782 0.0054 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2687 -23.8122 -28.1513 0.0000 0.0000 0.0140

Report data Creative Commons License
This HTML file Creative Commons License