GENERAL INFO

Title: 000230708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3S
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: -1203.65319367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7854 1.1714 -2.8491 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1318 -112.9467 -128.5876 0.8526 0.9851 7.4387

JOB |

Energies

Energy Value Units
SCF Done: -1203.65310461 Eh
Zero-point correction 0.269172 Eh
Thermal correction to Energy 0.288291 Eh
Thermal correction to Enthalpy 0.289235 Eh
Thermal correction to Gibbs Free Energy 0.219422 Eh
Sum of electronic and zero-point Energies -1203.383933 Eh
Sum of electronic and thermal Energies -1203.364813 Eh
Sum of electronic and thermal Enthalpies -1203.363869 Eh
Sum of electronic and thermal Free Energies -1203.433683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8225 -0.5274 -3.0009 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3047 -110.5966 -130.2852 1.3997 -0.5229 -3.6329

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