GENERAL INFO

Title: 000285121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClN4
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: -835.069516159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3428 3.5233 0.9598 3.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1613 -61.6783 -64.1534 -2.5783 10.1144 -3.3962

JOB |

Energies

Energy Value Units
SCF Done: -835.069525362 Eh
Zero-point correction 0.119267 Eh
Thermal correction to Energy 0.128339 Eh
Thermal correction to Enthalpy 0.129283 Eh
Thermal correction to Gibbs Free Energy 0.083020 Eh
Sum of electronic and zero-point Energies -834.950259 Eh
Sum of electronic and thermal Energies -834.941187 Eh
Sum of electronic and thermal Enthalpies -834.940243 Eh
Sum of electronic and thermal Free Energies -834.986506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2620 -1.0414 3.5296 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0128 -60.5517 -61.8834 -11.9694 -0.7266 4.3534

Report data Creative Commons License
This HTML file Creative Commons License