GENERAL INFO

Title: 000111460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1393.16425037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4714 5.7263 3.7520 7.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1825 -143.2671 -139.7020 6.1852 16.7815 -2.5241

JOB |

Energies

Energy Value Units
SCF Done: -1393.16417595 Eh
Zero-point correction 0.307348 Eh
Thermal correction to Energy 0.329173 Eh
Thermal correction to Enthalpy 0.330117 Eh
Thermal correction to Gibbs Free Energy 0.249940 Eh
Sum of electronic and zero-point Energies -1392.856828 Eh
Sum of electronic and thermal Energies -1392.835003 Eh
Sum of electronic and thermal Enthalpies -1392.834059 Eh
Sum of electronic and thermal Free Energies -1392.914236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7130 6.5160 -2.7537 7.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2577 -138.7914 -140.1538 -11.5670 14.3699 -0.5324

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