GENERAL INFO

Title: 000035138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 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: -778.612979856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 -0.0002 -1.6188 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0568 -53.4394 -51.8314 -0.0003 -3.4749 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -778.612993589 Eh
Zero-point correction 0.081503 Eh
Thermal correction to Energy 0.088317 Eh
Thermal correction to Enthalpy 0.089262 Eh
Thermal correction to Gibbs Free Energy 0.048914 Eh
Sum of electronic and zero-point Energies -778.531491 Eh
Sum of electronic and thermal Energies -778.524676 Eh
Sum of electronic and thermal Enthalpies -778.523732 Eh
Sum of electronic and thermal Free Energies -778.564080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0071 -0.0001 1.5415 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6406 -53.4390 -51.0805 0.0001 -2.1283 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License