GENERAL INFO

Title: /anion_SPh 41_anion_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275246
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: -1282.33861037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7101 -1.7588 4.4458 10.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6015 -153.6171 -158.7309 -1.4216 21.3864 -4.3120

JOB |

Energies

Energy Value Units
SCF Done: -1282.33861037 Eh
Zero-point correction 0.329428 Eh
Thermal correction to Energy 0.350721 Eh
Thermal correction to Enthalpy 0.351666 Eh
Thermal correction to Gibbs Free Energy 0.279050 Eh
Sum of electronic and zero-point Energies -1282.009182 Eh
Sum of electronic and thermal Energies -1281.987889 Eh
Sum of electronic and thermal Enthalpies -1281.986945 Eh
Sum of electronic and thermal Free Energies -1282.059561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7101 -1.7588 4.4458 10.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6015 -153.6171 -158.7309 -1.4216 21.3864 -4.3120

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