GENERAL INFO

Title: 000279002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO3S
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: -1830.25658559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 0.4713 -0.9835 1.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8740 -148.5343 -151.3079 -18.3485 11.9603 -9.2007

JOB |

Energies

Energy Value Units
SCF Done: -1830.25659415 Eh
Zero-point correction 0.252742 Eh
Thermal correction to Energy 0.274578 Eh
Thermal correction to Enthalpy 0.275522 Eh
Thermal correction to Gibbs Free Energy 0.197388 Eh
Sum of electronic and zero-point Energies -1830.003853 Eh
Sum of electronic and thermal Energies -1829.982016 Eh
Sum of electronic and thermal Enthalpies -1829.981072 Eh
Sum of electronic and thermal Free Energies -1830.059206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 0.5540 0.8583 1.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5131 -126.9568 -156.0447 10.6521 2.5810 8.9262

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