GENERAL INFO

Title: 000025040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 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: -1409.34697918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0001 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4533 -101.1169 -101.4873 -7.2221 -9.4379 7.0459

JOB |

Energies

Energy Value Units
SCF Done: -1409.34692767 Eh
Zero-point correction 0.211124 Eh
Thermal correction to Energy 0.227167 Eh
Thermal correction to Enthalpy 0.228111 Eh
Thermal correction to Gibbs Free Energy 0.163599 Eh
Sum of electronic and zero-point Energies -1409.135803 Eh
Sum of electronic and thermal Energies -1409.119760 Eh
Sum of electronic and thermal Enthalpies -1409.118816 Eh
Sum of electronic and thermal Free Energies -1409.183329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0001 -0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3769 -108.2431 -94.4428 -1.1773 -11.9622 0.1598

Report data Creative Commons License
This HTML file Creative Commons License