GENERAL INFO

Title: 000255517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNOS
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: -1679.97883454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4666 3.0803 0.7361 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9124 -144.6736 -139.0131 8.2678 5.9174 -4.0699

JOB |

Energies

Energy Value Units
SCF Done: -1679.97879491 Eh
Zero-point correction 0.248586 Eh
Thermal correction to Energy 0.266232 Eh
Thermal correction to Enthalpy 0.267176 Eh
Thermal correction to Gibbs Free Energy 0.202100 Eh
Sum of electronic and zero-point Energies -1679.730209 Eh
Sum of electronic and thermal Energies -1679.712563 Eh
Sum of electronic and thermal Enthalpies -1679.711619 Eh
Sum of electronic and thermal Free Energies -1679.776695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2690 -3.2614 0.5733 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2947 -144.4948 -138.2854 6.2850 -4.8169 3.1909

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