GENERAL INFO

Title: 000240056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O2S
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: -1048.93353654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 -0.4614 5.2817 5.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9815 -106.0784 -94.0106 3.8182 -0.6518 -2.4606

JOB |

Energies

Energy Value Units
SCF Done: -1048.93354842 Eh
Zero-point correction 0.190709 Eh
Thermal correction to Energy 0.204888 Eh
Thermal correction to Enthalpy 0.205832 Eh
Thermal correction to Gibbs Free Energy 0.147094 Eh
Sum of electronic and zero-point Energies -1048.742839 Eh
Sum of electronic and thermal Energies -1048.728660 Eh
Sum of electronic and thermal Enthalpies -1048.727716 Eh
Sum of electronic and thermal Free Energies -1048.786455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 5.3320 0.0018 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2443 -91.4361 -106.7709 -3.9228 0.0497 -0.0122

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