GENERAL INFO

Title: /neutral_SPh 40_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275280
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H20O2S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1282.82780034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 -5.3859 -3.0163 6.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2249 -143.9932 -139.7251 -13.6300 6.9691 -1.0497

JOB |

Energies

Energy Value Units
SCF Done: -1282.82780034 Eh
Zero-point correction 0.344709 Eh
Thermal correction to Energy 0.364902 Eh
Thermal correction to Enthalpy 0.365846 Eh
Thermal correction to Gibbs Free Energy 0.297084 Eh
Sum of electronic and zero-point Energies -1282.483091 Eh
Sum of electronic and thermal Energies -1282.462898 Eh
Sum of electronic and thermal Enthalpies -1282.461954 Eh
Sum of electronic and thermal Free Energies -1282.530716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 -5.3859 -3.0163 6.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2249 -143.9932 -139.7251 -13.6300 6.9691 -1.0497

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