GENERAL INFO

Title: 000106030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 4 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: -1051.79594882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7586 -2.6479 -0.8169 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2972 -98.2662 -93.5800 5.7658 1.6103 -6.1280

JOB |

Energies

Energy Value Units
SCF Done: -1051.79592304 Eh
Zero-point correction 0.262947 Eh
Thermal correction to Energy 0.280753 Eh
Thermal correction to Enthalpy 0.281698 Eh
Thermal correction to Gibbs Free Energy 0.215430 Eh
Sum of electronic and zero-point Energies -1051.532976 Eh
Sum of electronic and thermal Energies -1051.515170 Eh
Sum of electronic and thermal Enthalpies -1051.514225 Eh
Sum of electronic and thermal Free Energies -1051.580493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6463 -2.8289 0.2395 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9267 -101.1425 -91.0456 -6.8144 0.4309 4.3882

Report data Creative Commons License
This HTML file Creative Commons License