GENERAL INFO

Title: 000247262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4S
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: -2232.40169994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9035 -2.4090 0.4758 3.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4945 -143.5966 -184.0842 6.3416 -1.1471 -8.6135

JOB |

Energies

Energy Value Units
SCF Done: -2232.40164938 Eh
Zero-point correction 0.327157 Eh
Thermal correction to Energy 0.350820 Eh
Thermal correction to Enthalpy 0.351764 Eh
Thermal correction to Gibbs Free Energy 0.269378 Eh
Sum of electronic and zero-point Energies -2232.074493 Eh
Sum of electronic and thermal Energies -2232.050829 Eh
Sum of electronic and thermal Enthalpies -2232.049885 Eh
Sum of electronic and thermal Free Energies -2232.132271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7632 -2.3005 -1.1195 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2496 -149.6379 -177.3667 -3.4172 -1.9139 17.5130

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