GENERAL INFO

Title: 000178046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1320.46591202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 1.2816 -3.6342 4.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7602 -127.2792 -145.3584 -3.5376 2.4956 -5.3691

JOB |

Energies

Energy Value Units
SCF Done: -1320.46594009 Eh
Zero-point correction 0.346678 Eh
Thermal correction to Energy 0.369077 Eh
Thermal correction to Enthalpy 0.370021 Eh
Thermal correction to Gibbs Free Energy 0.293535 Eh
Sum of electronic and zero-point Energies -1320.119262 Eh
Sum of electronic and thermal Energies -1320.096863 Eh
Sum of electronic and thermal Enthalpies -1320.095919 Eh
Sum of electronic and thermal Free Energies -1320.172405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 1.7515 -3.1194 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0430 -126.0515 -147.3638 1.2211 3.0221 1.6412

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