GENERAL INFO

Title: 000158502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1120.19748575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0393 -2.3293 0.1051 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2461 -113.4235 -94.9451 -0.0017 0.0635 0.2442

JOB |

Energies

Energy Value Units
SCF Done: -1120.19747183 Eh
Zero-point correction 0.206115 Eh
Thermal correction to Energy 0.222171 Eh
Thermal correction to Enthalpy 0.223115 Eh
Thermal correction to Gibbs Free Energy 0.159904 Eh
Sum of electronic and zero-point Energies -1119.991357 Eh
Sum of electronic and thermal Energies -1119.975301 Eh
Sum of electronic and thermal Enthalpies -1119.974357 Eh
Sum of electronic and thermal Free Energies -1120.037568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9749 2.1161 -0.0997 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5825 -104.2001 -94.9371 -17.3086 -0.2152 0.2663

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