GENERAL INFO

Title: 000282198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2S
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: -1242.68785331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7373 -1.8440 1.0906 6.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0930 -114.0312 -125.1608 -5.7952 2.4203 1.7615

JOB |

Energies

Energy Value Units
SCF Done: -1242.68778139 Eh
Zero-point correction 0.289532 Eh
Thermal correction to Energy 0.306630 Eh
Thermal correction to Enthalpy 0.307574 Eh
Thermal correction to Gibbs Free Energy 0.244703 Eh
Sum of electronic and zero-point Energies -1242.398250 Eh
Sum of electronic and thermal Energies -1242.381152 Eh
Sum of electronic and thermal Enthalpies -1242.380207 Eh
Sum of electronic and thermal Free Energies -1242.443078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2648 -2.9241 -1.1150 6.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5202 -113.7687 -125.1834 -0.9417 2.6055 -1.5767

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