GENERAL INFO

Title: 000272478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2S
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: -1129.85339664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 4.1016 0.3274 4.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6895 -125.8615 -119.8595 -1.1458 5.4164 1.3930

JOB |

Energies

Energy Value Units
SCF Done: -1129.85341288 Eh
Zero-point correction 0.295871 Eh
Thermal correction to Energy 0.312243 Eh
Thermal correction to Enthalpy 0.313187 Eh
Thermal correction to Gibbs Free Energy 0.252424 Eh
Sum of electronic and zero-point Energies -1129.557542 Eh
Sum of electronic and thermal Energies -1129.541170 Eh
Sum of electronic and thermal Enthalpies -1129.540226 Eh
Sum of electronic and thermal Free Energies -1129.600989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1182 -4.0563 -0.0122 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7227 -125.0188 -119.7386 -0.6096 -6.1378 2.6087

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