GENERAL INFO

Title: 000087793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -788.076972200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5520 -0.3052 -0.8259 1.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1788 -77.4921 -74.2296 3.4904 -0.6225 1.8048

JOB |

Energies

Energy Value Units
SCF Done: -788.077000194 Eh
Zero-point correction 0.232381 Eh
Thermal correction to Energy 0.245179 Eh
Thermal correction to Enthalpy 0.246123 Eh
Thermal correction to Gibbs Free Energy 0.191041 Eh
Sum of electronic and zero-point Energies -787.844619 Eh
Sum of electronic and thermal Energies -787.831822 Eh
Sum of electronic and thermal Enthalpies -787.830877 Eh
Sum of electronic and thermal Free Energies -787.885959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5636 0.8607 -0.1463 1.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0754 -73.3718 -78.1944 -0.0218 3.4624 -1.0849

Report data Creative Commons License
This HTML file Creative Commons License