GENERAL INFO

Title: 000002275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1204.80937692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3792 0.8087 1.5225 7.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1247 -110.1870 -128.8506 4.7478 8.9422 2.1572

JOB |

Energies

Energy Value Units
SCF Done: -1204.80937564 Eh
Zero-point correction 0.291467 Eh
Thermal correction to Energy 0.311955 Eh
Thermal correction to Enthalpy 0.312899 Eh
Thermal correction to Gibbs Free Energy 0.242949 Eh
Sum of electronic and zero-point Energies -1204.517908 Eh
Sum of electronic and thermal Energies -1204.497421 Eh
Sum of electronic and thermal Enthalpies -1204.496477 Eh
Sum of electronic and thermal Free Energies -1204.566426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3810 -1.0533 1.3549 7.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1577 -110.3840 -128.5547 4.7707 -8.8943 -1.8342

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