GENERAL INFO

Title: 000140226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1014.24582916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 1.0334 -2.8736 3.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0259 -96.0878 -100.4668 0.6330 8.7552 1.8940

JOB |

Energies

Energy Value Units
SCF Done: -1014.24582690 Eh
Zero-point correction 0.238775 Eh
Thermal correction to Energy 0.252520 Eh
Thermal correction to Enthalpy 0.253464 Eh
Thermal correction to Gibbs Free Energy 0.195406 Eh
Sum of electronic and zero-point Energies -1014.007052 Eh
Sum of electronic and thermal Energies -1013.993307 Eh
Sum of electronic and thermal Enthalpies -1013.992363 Eh
Sum of electronic and thermal Free Energies -1014.050421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9686 1.7821 2.4364 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8011 -97.1035 -99.2497 1.6738 8.0803 -2.7436

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