GENERAL INFO

Title: 000290027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5S
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: -1277.83623963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9592 -1.4873 4.1093 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2963 -125.6459 -122.9954 -7.9678 11.9758 4.5947

JOB |

Energies

Energy Value Units
SCF Done: -1277.83619728 Eh
Zero-point correction 0.265262 Eh
Thermal correction to Energy 0.286470 Eh
Thermal correction to Enthalpy 0.287414 Eh
Thermal correction to Gibbs Free Energy 0.213759 Eh
Sum of electronic and zero-point Energies -1277.570935 Eh
Sum of electronic and thermal Energies -1277.549727 Eh
Sum of electronic and thermal Enthalpies -1277.548783 Eh
Sum of electronic and thermal Free Energies -1277.622438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1290 3.8869 1.7203 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7639 -128.6501 -119.0194 -14.2370 -3.7170 2.3736

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