GENERAL INFO

Title: 000073789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4 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: -1281.35361494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1303 1.2103 -0.3013 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5125 -118.2132 -123.7317 -4.1838 3.9533 3.7994

JOB |

Energies

Energy Value Units
SCF Done: -1281.35357626 Eh
Zero-point correction 0.321108 Eh
Thermal correction to Energy 0.343619 Eh
Thermal correction to Enthalpy 0.344563 Eh
Thermal correction to Gibbs Free Energy 0.262169 Eh
Sum of electronic and zero-point Energies -1281.032468 Eh
Sum of electronic and thermal Energies -1281.009957 Eh
Sum of electronic and thermal Enthalpies -1281.009013 Eh
Sum of electronic and thermal Free Energies -1281.091408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9829 1.4455 0.8143 4.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9697 -117.7171 -124.7381 2.4079 1.5112 -3.1389

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