GENERAL INFO

Title: 000091322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 2 N 5 S 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: -2285.24515218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0502 3.1131 0.6162 8.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3767 -176.2948 -173.1566 -42.1486 -6.3230 2.1368

JOB |

Energies

Energy Value Units
SCF Done: -2285.24512099 Eh
Zero-point correction 0.294847 Eh
Thermal correction to Energy 0.319590 Eh
Thermal correction to Enthalpy 0.320535 Eh
Thermal correction to Gibbs Free Energy 0.234469 Eh
Sum of electronic and zero-point Energies -2284.950274 Eh
Sum of electronic and thermal Energies -2284.925531 Eh
Sum of electronic and thermal Enthalpies -2284.924586 Eh
Sum of electronic and thermal Free Energies -2285.010652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0925 -3.0458 -0.3419 8.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7228 -176.9111 -173.5398 45.0595 4.7660 1.2846

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