GENERAL INFO

Title: 000251412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN3O2
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: -1125.21530911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7200 3.6771 -0.0793 6.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8520 -110.5425 -95.7362 -2.2474 -1.1316 -1.2972

JOB |

Energies

Energy Value Units
SCF Done: -1125.21520748 Eh
Zero-point correction 0.229969 Eh
Thermal correction to Energy 0.246377 Eh
Thermal correction to Enthalpy 0.247321 Eh
Thermal correction to Gibbs Free Energy 0.185577 Eh
Sum of electronic and zero-point Energies -1124.985238 Eh
Sum of electronic and thermal Energies -1124.968831 Eh
Sum of electronic and thermal Enthalpies -1124.967886 Eh
Sum of electronic and thermal Free Energies -1125.029630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 4.7419 -0.0099 6.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1410 -107.1505 -95.8022 8.0674 -1.5595 1.3035

Report data Creative Commons License
This HTML file Creative Commons License