GENERAL INFO

Title: 000143820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1 S 1
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: -1051.13369542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 3.5806 2.1565 4.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1992 -108.7338 -107.7906 -3.9268 2.0936 3.8522

JOB |

Energies

Energy Value Units
SCF Done: -1051.13368390 Eh
Zero-point correction 0.222163 Eh
Thermal correction to Energy 0.236329 Eh
Thermal correction to Enthalpy 0.237273 Eh
Thermal correction to Gibbs Free Energy 0.178848 Eh
Sum of electronic and zero-point Energies -1050.911520 Eh
Sum of electronic and thermal Energies -1050.897355 Eh
Sum of electronic and thermal Enthalpies -1050.896410 Eh
Sum of electronic and thermal Free Energies -1050.954836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1822 -4.1030 -0.2878 4.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9213 -102.5901 -112.0700 -2.5636 -2.6633 -2.0658

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