GENERAL INFO

Title: 000050928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2 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: -1373.19035096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5340 -0.5114 0.4307 0.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4960 -97.0260 -109.7326 -0.0360 0.2017 -0.4778

JOB |

Energies

Energy Value Units
SCF Done: -1373.19035123 Eh
Zero-point correction 0.226060 Eh
Thermal correction to Energy 0.242087 Eh
Thermal correction to Enthalpy 0.243031 Eh
Thermal correction to Gibbs Free Energy 0.180997 Eh
Sum of electronic and zero-point Energies -1372.964291 Eh
Sum of electronic and thermal Energies -1372.948265 Eh
Sum of electronic and thermal Enthalpies -1372.947320 Eh
Sum of electronic and thermal Free Energies -1373.009354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5266 0.4705 0.4833 0.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9172 -97.3598 -109.4701 0.1210 -0.6449 1.8790

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