GENERAL INFO

Title: 000251355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155119
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: -1679.97592081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9164 -1.1109 2.8632 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9946 -128.9399 -142.6454 9.1758 -4.5680 11.7429

JOB |

Energies

Energy Value Units
SCF Done: -1679.97597398 Eh
Zero-point correction 0.248458 Eh
Thermal correction to Energy 0.266182 Eh
Thermal correction to Enthalpy 0.267126 Eh
Thermal correction to Gibbs Free Energy 0.201719 Eh
Sum of electronic and zero-point Energies -1679.727516 Eh
Sum of electronic and thermal Energies -1679.709792 Eh
Sum of electronic and thermal Enthalpies -1679.708848 Eh
Sum of electronic and thermal Free Energies -1679.774255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7118 -1.6120 -2.8258 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2337 -132.4308 -139.2624 -8.7953 -1.7178 -12.6079

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