GENERAL INFO

Title: 000272205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171469
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: -1830.09975692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6106 -0.3369 -5.0674 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7796 -167.2866 -160.5909 -2.2314 12.6268 -4.1392

JOB |

Energies

Energy Value Units
SCF Done: -1830.09970322 Eh
Zero-point correction 0.254538 Eh
Thermal correction to Energy 0.274610 Eh
Thermal correction to Enthalpy 0.275554 Eh
Thermal correction to Gibbs Free Energy 0.205197 Eh
Sum of electronic and zero-point Energies -1829.845165 Eh
Sum of electronic and thermal Energies -1829.825093 Eh
Sum of electronic and thermal Enthalpies -1829.824149 Eh
Sum of electronic and thermal Free Energies -1829.894506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7823 -0.4266 -4.9337 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4204 -166.6211 -157.2361 1.8005 -12.2092 4.6853

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