GENERAL INFO

Title: 000264104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3S
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: -1244.21725679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4828 5.2618 -0.9049 5.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1298 -133.9003 -121.6129 2.9031 2.3422 7.7394

JOB |

Energies

Energy Value Units
SCF Done: -1244.21714633 Eh
Zero-point correction 0.326783 Eh
Thermal correction to Energy 0.346174 Eh
Thermal correction to Enthalpy 0.347118 Eh
Thermal correction to Gibbs Free Energy 0.279593 Eh
Sum of electronic and zero-point Energies -1243.890363 Eh
Sum of electronic and thermal Energies -1243.870973 Eh
Sum of electronic and thermal Enthalpies -1243.870028 Eh
Sum of electronic and thermal Free Energies -1243.937553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9106 -5.0035 1.0763 5.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8406 -132.9389 -122.1263 -2.9284 -1.6148 8.4393

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