GENERAL INFO

Title: 000234129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2S
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: -1167.77696923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2552 3.8195 2.0241 5.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6941 -127.2025 -117.5393 -4.2949 2.4075 -7.0617

JOB |

Energies

Energy Value Units
SCF Done: -1167.77697900 Eh
Zero-point correction 0.295032 Eh
Thermal correction to Energy 0.314568 Eh
Thermal correction to Enthalpy 0.315512 Eh
Thermal correction to Gibbs Free Energy 0.245380 Eh
Sum of electronic and zero-point Energies -1167.481947 Eh
Sum of electronic and thermal Energies -1167.462411 Eh
Sum of electronic and thermal Enthalpies -1167.461467 Eh
Sum of electronic and thermal Free Energies -1167.531599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8755 3.6014 -2.8358 5.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6132 -123.0221 -120.7334 1.9896 2.4187 7.6746

Report data Creative Commons License
This HTML file Creative Commons License