GENERAL INFO

Title: 000069030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 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: -1089.25864748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 -7.1781 -0.0014 7.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3494 -124.9402 -101.2535 -0.3184 -0.0593 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1089.25864736 Eh
Zero-point correction 0.238954 Eh
Thermal correction to Energy 0.255129 Eh
Thermal correction to Enthalpy 0.256073 Eh
Thermal correction to Gibbs Free Energy 0.193028 Eh
Sum of electronic and zero-point Energies -1089.019693 Eh
Sum of electronic and thermal Energies -1089.003518 Eh
Sum of electronic and thermal Enthalpies -1089.002574 Eh
Sum of electronic and thermal Free Energies -1089.065620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0652 -7.1781 0.0000 7.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3500 -123.5370 -101.2536 -0.3566 -0.0244 0.0056

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