GENERAL INFO

Title: 000055018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1222.94593299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 -0.5032 -0.2521 0.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7856 -87.7409 -100.4350 -1.0592 1.5082 -3.8702

JOB |

Energies

Energy Value Units
SCF Done: -1222.94597148 Eh
Zero-point correction 0.218415 Eh
Thermal correction to Energy 0.232241 Eh
Thermal correction to Enthalpy 0.233185 Eh
Thermal correction to Gibbs Free Energy 0.175983 Eh
Sum of electronic and zero-point Energies -1222.727557 Eh
Sum of electronic and thermal Energies -1222.713730 Eh
Sum of electronic and thermal Enthalpies -1222.712786 Eh
Sum of electronic and thermal Free Energies -1222.769988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5826 0.5405 0.2101 0.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1570 -88.3943 -99.8047 0.6486 -1.5145 -4.7560

Report data Creative Commons License
This HTML file Creative Commons License