GENERAL INFO

Title: 000056941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2 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: -940.756414596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 2.8040 -0.3883 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1582 -83.5573 -92.2684 -1.9052 -2.1401 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -940.756317436 Eh
Zero-point correction 0.284538 Eh
Thermal correction to Energy 0.301062 Eh
Thermal correction to Enthalpy 0.302006 Eh
Thermal correction to Gibbs Free Energy 0.237121 Eh
Sum of electronic and zero-point Energies -940.471779 Eh
Sum of electronic and thermal Energies -940.455255 Eh
Sum of electronic and thermal Enthalpies -940.454311 Eh
Sum of electronic and thermal Free Energies -940.519197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 2.8933 0.0262 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6746 -83.7105 -91.4812 -0.8924 -2.7341 2.4482

Report data Creative Commons License
This HTML file Creative Commons License