GENERAL INFO

Title: 000255521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2S2
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: -1370.64821791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1708 -6.1068 1.9586 6.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2113 -113.5973 -99.9880 -8.5567 3.6423 4.4298

JOB |

Energies

Energy Value Units
SCF Done: -1370.64817995 Eh
Zero-point correction 0.178752 Eh
Thermal correction to Energy 0.193690 Eh
Thermal correction to Enthalpy 0.194634 Eh
Thermal correction to Gibbs Free Energy 0.133654 Eh
Sum of electronic and zero-point Energies -1370.469428 Eh
Sum of electronic and thermal Energies -1370.454490 Eh
Sum of electronic and thermal Enthalpies -1370.453546 Eh
Sum of electronic and thermal Free Energies -1370.514526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1668 -5.8547 -2.6230 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3424 -112.6181 -100.1437 6.1091 4.7916 -5.0148

Report data Creative Commons License
This HTML file Creative Commons License