GENERAL INFO

Title: 000106243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 3 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: -1165.59847515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5929 -1.5703 0.6411 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3568 -108.6726 -116.9109 6.5334 -11.7649 -2.3726

JOB |

Energies

Energy Value Units
SCF Done: -1165.59843387 Eh
Zero-point correction 0.266359 Eh
Thermal correction to Energy 0.284607 Eh
Thermal correction to Enthalpy 0.285551 Eh
Thermal correction to Gibbs Free Energy 0.219399 Eh
Sum of electronic and zero-point Energies -1165.332075 Eh
Sum of electronic and thermal Energies -1165.313827 Eh
Sum of electronic and thermal Enthalpies -1165.312883 Eh
Sum of electronic and thermal Free Energies -1165.379035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6567 1.3344 0.6137 5.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1355 -107.4310 -117.4926 5.6994 11.6339 2.3421

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