GENERAL INFO

Title: 000055022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34474
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: -1222.94537372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 -0.2508 -0.3285 0.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1287 -86.9481 -101.4465 2.6319 0.7846 3.1347

JOB |

Energies

Energy Value Units
SCF Done: -1222.94538008 Eh
Zero-point correction 0.218399 Eh
Thermal correction to Energy 0.232090 Eh
Thermal correction to Enthalpy 0.233034 Eh
Thermal correction to Gibbs Free Energy 0.176106 Eh
Sum of electronic and zero-point Energies -1222.726981 Eh
Sum of electronic and thermal Energies -1222.713290 Eh
Sum of electronic and thermal Enthalpies -1222.712346 Eh
Sum of electronic and thermal Free Energies -1222.769274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 -0.0089 -0.4146 0.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5447 -95.4078 -93.0370 1.3016 -2.1919 -7.7658

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