GENERAL INFO

Title: /anion_SPh 42_anion_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275243
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1282.31087534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4737 6.5195 -0.4916 13.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7847 -154.6114 -148.5520 -22.4594 -8.4172 -1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1282.31087534 Eh
Zero-point correction 0.330182 Eh
Thermal correction to Energy 0.350701 Eh
Thermal correction to Enthalpy 0.351646 Eh
Thermal correction to Gibbs Free Energy 0.281949 Eh
Sum of electronic and zero-point Energies -1281.980693 Eh
Sum of electronic and thermal Energies -1281.960174 Eh
Sum of electronic and thermal Enthalpies -1281.959230 Eh
Sum of electronic and thermal Free Energies -1282.028927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4737 6.5195 -0.4916 13.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7847 -154.6114 -148.5520 -22.4594 -8.4172 -1.3974

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