GENERAL INFO

Title: 000190260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1 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: -1411.03691078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5609 -3.8514 -1.6188 4.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3539 -116.7475 -104.6249 8.7142 3.7870 -7.5512

JOB |

Energies

Energy Value Units
SCF Done: -1411.03688760 Eh
Zero-point correction 0.217269 Eh
Thermal correction to Energy 0.233072 Eh
Thermal correction to Enthalpy 0.234016 Eh
Thermal correction to Gibbs Free Energy 0.169242 Eh
Sum of electronic and zero-point Energies -1410.819619 Eh
Sum of electronic and thermal Energies -1410.803816 Eh
Sum of electronic and thermal Enthalpies -1410.802872 Eh
Sum of electronic and thermal Free Energies -1410.867646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2589 -4.2780 -0.0120 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9491 -119.6432 -101.0509 -7.9164 -0.2069 0.1282

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