GENERAL INFO

Title: 000093393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 S 2
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: -1189.66943398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 -1.9090 -0.2577 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4533 -92.9106 -94.1465 -0.1249 1.8444 0.1180

JOB |

Energies

Energy Value Units
SCF Done: -1189.66937589 Eh
Zero-point correction 0.297011 Eh
Thermal correction to Energy 0.314527 Eh
Thermal correction to Enthalpy 0.315472 Eh
Thermal correction to Gibbs Free Energy 0.251259 Eh
Sum of electronic and zero-point Energies -1189.372365 Eh
Sum of electronic and thermal Energies -1189.354848 Eh
Sum of electronic and thermal Enthalpies -1189.353904 Eh
Sum of electronic and thermal Free Energies -1189.418117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0127 1.9265 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1677 -94.4420 -93.3052 0.7302 0.0032 0.0048

Report data Creative Commons License
This HTML file Creative Commons License