GENERAL INFO

Title: 000175738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 5 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: -1356.30287422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6056 0.3550 4.1290 10.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1118 -132.8515 -133.5304 -3.2933 -25.5901 0.2822

JOB |

Energies

Energy Value Units
SCF Done: -1356.30286845 Eh
Zero-point correction 0.325170 Eh
Thermal correction to Energy 0.346592 Eh
Thermal correction to Enthalpy 0.347536 Eh
Thermal correction to Gibbs Free Energy 0.272956 Eh
Sum of electronic and zero-point Energies -1355.977698 Eh
Sum of electronic and thermal Energies -1355.956277 Eh
Sum of electronic and thermal Enthalpies -1355.955332 Eh
Sum of electronic and thermal Free Energies -1356.029912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5702 -0.1472 4.2225 10.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7105 -132.8087 -134.0232 -2.7061 24.8793 -0.5114

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