GENERAL INFO

Title: 000259530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNOS
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: -1489.68748832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7048 1.6127 -0.0937 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9425 -107.1358 -119.7511 2.5619 -2.2520 -5.7420

JOB |

Energies

Energy Value Units
SCF Done: -1489.68750425 Eh
Zero-point correction 0.217370 Eh
Thermal correction to Energy 0.233535 Eh
Thermal correction to Enthalpy 0.234479 Eh
Thermal correction to Gibbs Free Energy 0.171595 Eh
Sum of electronic and zero-point Energies -1489.470134 Eh
Sum of electronic and thermal Energies -1489.453970 Eh
Sum of electronic and thermal Enthalpies -1489.453025 Eh
Sum of electronic and thermal Free Energies -1489.515909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7863 1.4094 0.1099 4.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4803 -105.7451 -121.1993 3.1236 -2.3397 -3.3159

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