GENERAL INFO

Title: 000113212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1568.48311433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0062 4.6986 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4436 -143.4214 -151.1568 -10.0906 -0.0460 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1568.48307850 Eh
Zero-point correction 0.365998 Eh
Thermal correction to Energy 0.392276 Eh
Thermal correction to Enthalpy 0.393220 Eh
Thermal correction to Gibbs Free Energy 0.302446 Eh
Sum of electronic and zero-point Energies -1568.117081 Eh
Sum of electronic and thermal Energies -1568.090803 Eh
Sum of electronic and thermal Enthalpies -1568.089859 Eh
Sum of electronic and thermal Free Energies -1568.180632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 4.6987 -0.0043 4.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9720 -143.7745 -142.8935 -0.0070 11.1695 -0.0103

Report data Creative Commons License
This HTML file Creative Commons License