GENERAL INFO

Title: 000086846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.295318604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2322 -0.7542 1.5852 2.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9747 -75.2776 -79.1999 -3.6428 2.5223 1.7142

JOB |

Energies

Energy Value Units
SCF Done: -789.295197612 Eh
Zero-point correction 0.257523 Eh
Thermal correction to Energy 0.269089 Eh
Thermal correction to Enthalpy 0.270033 Eh
Thermal correction to Gibbs Free Energy 0.221316 Eh
Sum of electronic and zero-point Energies -789.037675 Eh
Sum of electronic and thermal Energies -789.026109 Eh
Sum of electronic and thermal Enthalpies -789.025164 Eh
Sum of electronic and thermal Free Energies -789.073882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4594 -1.3148 0.8616 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8240 -76.5761 -76.4052 -4.1391 0.2000 2.0632

Report data Creative Commons License
This HTML file Creative Commons License