GENERAL INFO

Title: 000284616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3S
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: -1204.79547443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 2.4016 3.7646 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1017 -117.4845 -130.5402 0.9254 10.0210 -9.2686

JOB |

Energies

Energy Value Units
SCF Done: -1204.79550782 Eh
Zero-point correction 0.296019 Eh
Thermal correction to Energy 0.313792 Eh
Thermal correction to Enthalpy 0.314736 Eh
Thermal correction to Gibbs Free Energy 0.248694 Eh
Sum of electronic and zero-point Energies -1204.499489 Eh
Sum of electronic and thermal Energies -1204.481716 Eh
Sum of electronic and thermal Enthalpies -1204.480772 Eh
Sum of electronic and thermal Free Energies -1204.546814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 2.3177 -3.8128 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4482 -116.9965 -130.3660 -1.3350 10.8996 8.6689

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