GENERAL INFO

Title: 000158116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1397.70577962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9576 -3.7881 -0.4545 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3563 -150.6328 -139.4581 4.7417 -1.3283 -2.2944

JOB |

Energies

Energy Value Units
SCF Done: -1397.70581467 Eh
Zero-point correction 0.377721 Eh
Thermal correction to Energy 0.402755 Eh
Thermal correction to Enthalpy 0.403699 Eh
Thermal correction to Gibbs Free Energy 0.323376 Eh
Sum of electronic and zero-point Energies -1397.328094 Eh
Sum of electronic and thermal Energies -1397.303060 Eh
Sum of electronic and thermal Enthalpies -1397.302116 Eh
Sum of electronic and thermal Free Energies -1397.382439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1914 -4.2619 -0.5807 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1973 -148.0901 -138.8259 -10.1117 -3.2154 0.2884

Report data Creative Commons License
This HTML file Creative Commons License