GENERAL INFO

Title: 000263555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN3O4
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: -1274.33094995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4062 1.4989 0.1332 1.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0755 -102.8864 -108.9859 -2.2776 -1.1552 0.6119

JOB |

Energies

Energy Value Units
SCF Done: -1274.33097651 Eh
Zero-point correction 0.215363 Eh
Thermal correction to Energy 0.233338 Eh
Thermal correction to Enthalpy 0.234282 Eh
Thermal correction to Gibbs Free Energy 0.168026 Eh
Sum of electronic and zero-point Energies -1274.115613 Eh
Sum of electronic and thermal Energies -1274.097639 Eh
Sum of electronic and thermal Enthalpies -1274.096694 Eh
Sum of electronic and thermal Free Energies -1274.162950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 1.2887 -0.6258 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0223 -104.1574 -107.6706 2.6118 -2.4398 -2.5793

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