GENERAL INFO

Title: 000162217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1244.08994151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8186 4.3039 -1.4584 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7750 -124.3558 -134.5677 5.7436 -1.2211 8.5090

JOB |

Energies

Energy Value Units
SCF Done: -1244.08984607 Eh
Zero-point correction 0.320572 Eh
Thermal correction to Energy 0.342208 Eh
Thermal correction to Enthalpy 0.343152 Eh
Thermal correction to Gibbs Free Energy 0.270835 Eh
Sum of electronic and zero-point Energies -1243.769274 Eh
Sum of electronic and thermal Energies -1243.747638 Eh
Sum of electronic and thermal Enthalpies -1243.746694 Eh
Sum of electronic and thermal Free Energies -1243.819012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2302 3.3782 1.4536 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6282 -118.2687 -134.4848 -5.8083 -4.0621 -7.4045

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