GENERAL INFO

Title: 000017635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 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: -1106.59664192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1150 0.3158 -0.0071 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4097 -76.1317 -70.9663 2.8744 0.0427 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1106.59664248 Eh
Zero-point correction 0.168685 Eh
Thermal correction to Energy 0.180572 Eh
Thermal correction to Enthalpy 0.181517 Eh
Thermal correction to Gibbs Free Energy 0.128922 Eh
Sum of electronic and zero-point Energies -1106.427957 Eh
Sum of electronic and thermal Energies -1106.416070 Eh
Sum of electronic and thermal Enthalpies -1106.415126 Eh
Sum of electronic and thermal Free Energies -1106.467720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1141 -0.3219 0.0033 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9786 -76.1173 -70.9665 -2.5628 -0.0223 0.0103

Report data Creative Commons License
This HTML file Creative Commons License