GENERAL INFO

Title: 000108723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 5 O 1
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: -1275.97293198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2069 -0.3276 0.0067 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0858 -130.2470 -119.9990 12.7820 1.4271 -0.0722

JOB |

Energies

Energy Value Units
SCF Done: -1275.97292468 Eh
Zero-point correction 0.297580 Eh
Thermal correction to Energy 0.316104 Eh
Thermal correction to Enthalpy 0.317048 Eh
Thermal correction to Gibbs Free Energy 0.249918 Eh
Sum of electronic and zero-point Energies -1275.675345 Eh
Sum of electronic and thermal Energies -1275.656821 Eh
Sum of electronic and thermal Enthalpies -1275.655877 Eh
Sum of electronic and thermal Free Energies -1275.723007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1720 0.4846 -0.1639 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1949 -127.9429 -120.2318 -14.8231 2.3372 1.2571

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