GENERAL INFO

Title: 000272466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S
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: -1243.11722682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0274 0.2580 -0.5705 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6205 -109.6469 -121.3613 -17.2299 11.0046 2.1163

JOB |

Energies

Energy Value Units
SCF Done: -1243.11717129 Eh
Zero-point correction 0.315147 Eh
Thermal correction to Energy 0.334731 Eh
Thermal correction to Enthalpy 0.335675 Eh
Thermal correction to Gibbs Free Energy 0.264723 Eh
Sum of electronic and zero-point Energies -1242.802025 Eh
Sum of electronic and thermal Energies -1242.782440 Eh
Sum of electronic and thermal Enthalpies -1242.781496 Eh
Sum of electronic and thermal Free Energies -1242.852448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9776 -0.7182 0.4139 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0138 -115.1781 -119.9988 19.9926 -7.9323 3.6238

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