GENERAL INFO

Title: 000282719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177721
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: -1203.76345316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2558 2.6236 -1.7673 3.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5307 -111.2016 -123.1571 5.2077 7.0969 7.4291

JOB |

Energies

Energy Value Units
SCF Done: -1203.76349994 Eh
Zero-point correction 0.274042 Eh
Thermal correction to Energy 0.292091 Eh
Thermal correction to Enthalpy 0.293035 Eh
Thermal correction to Gibbs Free Energy 0.225403 Eh
Sum of electronic and zero-point Energies -1203.489458 Eh
Sum of electronic and thermal Energies -1203.471409 Eh
Sum of electronic and thermal Enthalpies -1203.470465 Eh
Sum of electronic and thermal Free Energies -1203.538097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 3.0546 0.8509 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3668 -116.0910 -117.7917 -2.2801 8.1021 -9.3977

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