GENERAL INFO

Title: 000283547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2S
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: -1093.01871546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1091 -0.0486 1.2509 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8909 -107.7142 -110.5008 3.2972 -3.7133 -3.9934

JOB |

Energies

Energy Value Units
SCF Done: -1093.01870830 Eh
Zero-point correction 0.308491 Eh
Thermal correction to Energy 0.327424 Eh
Thermal correction to Enthalpy 0.328368 Eh
Thermal correction to Gibbs Free Energy 0.258000 Eh
Sum of electronic and zero-point Energies -1092.710218 Eh
Sum of electronic and thermal Energies -1092.691284 Eh
Sum of electronic and thermal Enthalpies -1092.690340 Eh
Sum of electronic and thermal Free Energies -1092.760709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1291 -0.2634 1.1560 4.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5074 -105.5305 -112.3385 3.0136 -2.5616 -2.9633

Report data Creative Commons License
This HTML file Creative Commons License