GENERAL INFO

Title: 000247111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNS
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: -1606.01560166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 -1.1525 -2.0694 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2891 -139.1486 -141.2536 1.1537 4.6608 -14.3686

JOB |

Energies

Energy Value Units
SCF Done: -1606.01563141 Eh
Zero-point correction 0.267379 Eh
Thermal correction to Energy 0.284710 Eh
Thermal correction to Enthalpy 0.285654 Eh
Thermal correction to Gibbs Free Energy 0.220927 Eh
Sum of electronic and zero-point Energies -1605.748252 Eh
Sum of electronic and thermal Energies -1605.730921 Eh
Sum of electronic and thermal Enthalpies -1605.729977 Eh
Sum of electronic and thermal Free Energies -1605.794704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7110 -1.6074 1.6730 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9408 -145.1695 -132.7948 -4.1664 5.2793 11.7551

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