GENERAL INFO

Title: 000207590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3 S 1
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: -1242.88759323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2652 3.9845 -0.0180 3.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0161 -123.0833 -125.1001 2.4030 2.5020 0.6609

JOB |

Energies

Energy Value Units
SCF Done: -1242.88758826 Eh
Zero-point correction 0.298579 Eh
Thermal correction to Energy 0.319283 Eh
Thermal correction to Enthalpy 0.320227 Eh
Thermal correction to Gibbs Free Energy 0.247733 Eh
Sum of electronic and zero-point Energies -1242.589009 Eh
Sum of electronic and thermal Energies -1242.568306 Eh
Sum of electronic and thermal Enthalpies -1242.567362 Eh
Sum of electronic and thermal Free Energies -1242.639855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3762 3.9755 0.0237 3.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1108 -121.5851 -125.0146 1.9089 2.7247 0.1925

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